Journal Description
Molbank
Molbank
is an international, peer-reviewed, open access journal comprised of a unique collection of one-compound-per-paper short notes on synthetic compounds and natural products published quarterly online by MDPI.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, ESCI (Web of Science), Reaxys, CAPlus / SciFinder, and other databases.
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 15.5 days after submission; acceptance to publication is undertaken in 2.6 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
0.6 (2022)
Latest Articles
Synthesis and Structure of a Coordination Polymer of Ni(II) with 2-(4-Bromophenoxy)acetohydrazide
Molbank 2024, 2024(2), M1819; https://doi.org/10.3390/M1819 - 8 May 2024
Abstract
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The coordination compound [NiCl2L(2-PrOH)]n (where L is 2-(4-bromophenoxy)acetohydrazide; 2-PrOH is isopropanol) was obtained for the first time. The complex was characterized by means of elemental analyses, molar conductance, thermogravimetric analysis, IR spectroscopy, and single crystal X-ray diffraction analysis. It was
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The coordination compound [NiCl2L(2-PrOH)]n (where L is 2-(4-bromophenoxy)acetohydrazide; 2-PrOH is isopropanol) was obtained for the first time. The complex was characterized by means of elemental analyses, molar conductance, thermogravimetric analysis, IR spectroscopy, and single crystal X-ray diffraction analysis. It was determined that the coordination compound exhibits a polymeric structure. The complexing agent is six-coordinated, and its distorted octahedron forms due to the bidentate coordination of 2-(4-bromophenoxy)acetohydrazide through the carbonyl oxygen atom and the amine nitrogen. The oxygen of the molecule of isopropanol, the chlorine atom, and two chlorine atoms serve as bridges between two metal atoms.
Full article
Open AccessShort Note
(E)-1-(5-(Hydroxymethyl) furan-2-yl)-4,4-dimethylpent-1-en-3-one
by
Zhongwei Wang, Luxiao Zhou, Peng He and Yukun Qin
Molbank 2024, 2024(2), M1818; https://doi.org/10.3390/M1818 - 7 May 2024
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This study presents a novel approach in the realm of catalytic organic synthesis by integrating biomass catalytic conversion with organic synthesis techniques. Utilizing N-acetylglucosamine as the primary feedstock, the first phase of the research involves its catalytic transformation into 5-hydroxymethylfurfural (HMF). The
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This study presents a novel approach in the realm of catalytic organic synthesis by integrating biomass catalytic conversion with organic synthesis techniques. Utilizing N-acetylglucosamine as the primary feedstock, the first phase of the research involves its catalytic transformation into 5-hydroxymethylfurfural (HMF). The subsequent phase employs a condensation reaction between HMF and 3,3-Dimethyl-2-butanone to synthesize a new compound, (E)-1-(5-(hydroxymethyl) furan-2-yl)-4,4-dimethylpent-1-en-3-one. This two-step process not only demonstrates the feasibility of converting biomass into valuable chemical precursors but also exemplifies the synthesis of novel compounds through green chemistry principles. The successful execution of this methodology offers fresh insights and opens new avenues for advancements in catalytic organic synthesis, emphasizing sustainability and efficiency.
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Open AccessShort Note
4,4’-(Thiophene-2,5-diylbis(ethyne-2,1-diyl))bis(1-methyl-1-pyridinium) Iodide
by
Lorenza Romagnoli, Alessandro Latini and Andrea D’Annibale
Molbank 2024, 2024(2), M1817; https://doi.org/10.3390/M1817 - 6 May 2024
Abstract
In the vast field of organic functional materials, viologens are widely recognized as an extremely versatile family of substances, due in part to the possibility of extending conjugation between the terminal pyridinium rings, for instance through the insertion of additional aromatic moieties. In
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In the vast field of organic functional materials, viologens are widely recognized as an extremely versatile family of substances, due in part to the possibility of extending conjugation between the terminal pyridinium rings, for instance through the insertion of additional aromatic moieties. In this work, a new, extended viologen with a thiophene core and two acetylene bonds is presented. It was synthesized through a straightforward route, using well-established Sonogashira coupling reactions, and its optical properties were investigated by UV–visible absorption and fluorescence spectroscopy, revealing a very interesting material for diverse fluorescence-related applications.
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(This article belongs to the Section Organic Synthesis)
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Supplementary material:
Supplementary File 1 (PDF, 729 KiB)
Supplementary File 3 (MOL, 6 KiB)
Supplementary File 4 (ZIP, 274 KiB)
Supplementary File 1 (PDF, 729 KiB)
Supplementary File 3 (MOL, 6 KiB)
Supplementary File 4 (ZIP, 274 KiB)
Open AccessShort Note
Di-µ-(1-(3-(1H-imidazol-1-yl)propyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-olate)-bis[(η5-pentamethylcyclopentadienyl)iridium(III)] Chloride
by
Ilya A. Shutkov, Nikolai A. Melnichuk, Konstantin A. Lyssenko, Nataliya E. Borisova, Olga N. Kovaleva and Alexey A. Nazarov
Molbank 2024, 2024(2), M1816; https://doi.org/10.3390/M1816 - 5 May 2024
Abstract
A metallacyclic maltol-tethered organometallic Ir(III) half-sandwich complex was synthesized as an analog of the ruthenium anticancer complexes (RAPTA/RAED) to evaluate its in vitro antiproliferative activity against various human cancer cell lines.
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(This article belongs to the Section Organic Synthesis)
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Supplementary material:
Supplementary File 1 (PDF, 1993 KiB)
Supplementary File 2 (INCHI, 757 B)
Supplementary File 3 (MOL, 2 KiB)
Supplementary File 1 (PDF, 1993 KiB)
Supplementary File 2 (INCHI, 757 B)
Supplementary File 3 (MOL, 2 KiB)
Open AccessShort Note
2S-(1RS-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine
by
Angelica Artasensi and Laura Fumagalli
Molbank 2024, 2024(2), M1812; https://doi.org/10.3390/M1812 - 24 Apr 2024
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In medicinal chemistry, the precise configuration of molecules is a crucial determinant of their pharmacological properties. Hence, the introduction of a new chiral center during the synthetic pathway involves the assignment of configuration. Herein we assign, by means of molecular modeling 1H
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In medicinal chemistry, the precise configuration of molecules is a crucial determinant of their pharmacological properties. Hence, the introduction of a new chiral center during the synthetic pathway involves the assignment of configuration. Herein we assign, by means of molecular modeling 1H and 2D Nuclear Overhauser Effect NMR techniques, the configuration of the two diastereomers 2S-(1R-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine and 2S-(1S-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine, which are useful to synthetize analogs of the potent and highly selective dipeptidyl peptidase IV and carbonic anhydrase inhibitor recently published.
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Supplementary material:
Supplementary File 1 (PDF, 44 KiB)
Supplementary File 2 (INCHI, 538 B)
Supplementary File 3 (MOL, 2 KiB)
Supplementary File 1 (PDF, 44 KiB)
Supplementary File 2 (INCHI, 538 B)
Supplementary File 3 (MOL, 2 KiB)
Open AccessShort Note
5,5′-Thiobis(3-bromoisothiazole-4-carbonitrile)
by
Andreas S. Kalogirou and Panayiotis A. Koutentis
Molbank 2024, 2024(2), M1813; https://doi.org/10.3390/M1813 - 24 Apr 2024
Abstract
The reaction of sodium 2,2-dicyanoethene-1,1-bis(thiolate) with bromine (2 equiv.) in CCl4 gave 3,5-dibromoisothiazole-3-carbonitrile and 5,5′-thiobis(3-bromoisothiazole-4-carbonitrile) in 7% and 18% yields, respectively. The latter novel compound was fully characterized.
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(This article belongs to the Section Organic Synthesis)
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Supplementary material:
Supplementary File 1 (ZIP, 660 KiB)
Supplementary File 2 (MOL, 8 KiB)
Supplementary File 3 (INCHI, 3 KiB)
Supplementary File 4 (MOL, 8 KiB)
Supplementary File 5 (MOL, 8 KiB)
Supplementary File 6 (INCHI, 2 KiB)
Supplementary File 7 (MOL, 8 KiB)
Supplementary File 8 (CIF, 2480 KiB)
Supplementary File 1 (ZIP, 660 KiB)
Supplementary File 2 (MOL, 8 KiB)
Supplementary File 3 (INCHI, 3 KiB)
Supplementary File 4 (MOL, 8 KiB)
Supplementary File 5 (MOL, 8 KiB)
Supplementary File 6 (INCHI, 2 KiB)
Supplementary File 7 (MOL, 8 KiB)
Supplementary File 8 (CIF, 2480 KiB)
Open AccessShort Note
5,6-Diphenyl-1,3,4,7-tetra-p-tolyl-1,3,3a,7a-tetrahydropentaleno[1,2-c]furan
by
Shu-Kai Chen, Yi-Hung Liu and Shiuh-Tzung Liu
Molbank 2024, 2024(2), M1814; https://doi.org/10.3390/M1814 - 24 Apr 2024
Abstract
The reaction of (Z)-5-phenyl-1,3-di-p-tolylpent-2-en-4-yn-1-ol (1) with trimethylsilyl chloride in dichloromethane at ambient temperature gave a dimeric ether compound 2 in 30% yield. Subsequently, heating 2 in toluene under refluxing temperature rendered the title compound quantitatively. The structure
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The reaction of (Z)-5-phenyl-1,3-di-p-tolylpent-2-en-4-yn-1-ol (1) with trimethylsilyl chloride in dichloromethane at ambient temperature gave a dimeric ether compound 2 in 30% yield. Subsequently, heating 2 in toluene under refluxing temperature rendered the title compound quantitatively. The structure of this tricyclic-fused compound was characterized using NMR, mass spectroscopy, and X-ray crystallography. This unique linear tricyclic fused furan framework is reported for the first time.
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(This article belongs to the Section Organic Synthesis)
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Supplementary material:
Supplementary File 1 (PDF, 870 KiB)
Supplementary File 2 (MOL, 2 KiB)
Supplementary File 3 (INCHI, 513 B)
Supplementary File 4 (MOL, 2 KiB)
Supplementary File 5 (MOL, 2 KiB)
Supplementary File 6 (INCHI, 702 B)
Supplementary File 7 (MOL, 2 KiB)
Supplementary File 8 (MOL, 2 KiB)
Supplementary File 9 (INCHI, 546 B)
Supplementary File 10 (MOL, 2 KiB)
Supplementary File 1 (PDF, 870 KiB)
Supplementary File 2 (MOL, 2 KiB)
Supplementary File 3 (INCHI, 513 B)
Supplementary File 4 (MOL, 2 KiB)
Supplementary File 5 (MOL, 2 KiB)
Supplementary File 6 (INCHI, 702 B)
Supplementary File 7 (MOL, 2 KiB)
Supplementary File 8 (MOL, 2 KiB)
Supplementary File 9 (INCHI, 546 B)
Supplementary File 10 (MOL, 2 KiB)
Open AccessCommunication
Synthesis and Spectroscopic Study of New 1H-1-Alkyl-6-methyl-7-nitroso-3-phenylpyrazolo[5,1-c][1,2,4]triazoles
by
Ion Burcă, Valentin Badea, Vasile-Nicolae Bercean and Francisc Péter
Molbank 2024, 2024(2), M1815; https://doi.org/10.3390/M1815 - 24 Apr 2024
Abstract
The nitrosation of 1H-1-alkyl-6-methyl-3-phenylpyrazolo[5,1-c][1,2,4]triazoles leads to new 1H-1-alkyl-6-methyl-7-nitroso-3-phenylpyrazolo[5,1-c][1,2,4] triazoles that react in acidic media, giving rise to 1H-1-alkyl-7-hydroxyimino-6-methyl-3-phenylpyrazolo[5,1-c][1,2,4]triazolium salts. These compounds were characterized by FT-IR, UV-Vis, 1H-NMR, 13C-NMR, and 15N-NMR spectroscopic techniques.
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(This article belongs to the Collection Heterocycle Reactions)
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Open AccessShort Note
Chloro(η2,η2-cycloocta-1,5-diene){1-[(2-[(S)-1-(hydroxymethyl)-3-methylbutyl]amino)-2-oxoethyl]-3-(1-naphthalenylmethyl)benzimidazol-2-ylidene}rhodium(I)
by
Satoshi Sakaguchi and Shogo Matsuo
Molbank 2024, 2024(2), M1810; https://doi.org/10.3390/M1810 - 19 Apr 2024
Abstract
Commercially available and air- and moisture-stable rhodium complex [Rh(OH)(cod)]2 (2) was utilized in the synthesis of [RhX(cod)(NHC)] (3). The presence of an OH group in complex 2 serves as an internal base, facilitating the deprotonation of the C–H
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Commercially available and air- and moisture-stable rhodium complex [Rh(OH)(cod)]2 (2) was utilized in the synthesis of [RhX(cod)(NHC)] (3). The presence of an OH group in complex 2 serves as an internal base, facilitating the deprotonation of the C–H bond of the azolium ring in the hydroxyamide-substituted benzimidazolium salt 1. This reaction between 1 and 2 proceeded in THF at room temperature without temperature control, affording the desired NHC/Rh complex 3 in excellent yield. The characterization of complex 3 was accomplished through NMR and HRMS analyses, revealing its existence as a diastereomeric mixture of two NHC/Rh complexes. Furthermore, its catalytic performance was briefly evaluated in the reaction between 2-naphthaldehyde (5) and phenylboronic acid (6).
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(This article belongs to the Topic Heterocyclic Carbene Catalysis)
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Scheme 1
Open AccessShort Note
Chloro(η2,η2-cycloocta-1,5-diene){1-benzyl-3-[(S)-2-hydroxy-1-methylethyl]benzimidazol-2-ylidene}rhodium(I)
by
Satoshi Sakaguchi and Shogo Matsuo
Molbank 2024, 2024(2), M1811; https://doi.org/10.3390/M1811 - 19 Apr 2024
Abstract
Previously, we demonstrated the synthesis of a well-defined hydroxyalkyl-functionalized N-heterocyclic carbene (NHC)/Ru(II) complex through the transmetalation reaction between [RuCl2(p-cymene)]2 and the corresponding NHC/Ag(I) complex derived from a chiral benzimidazolium salt using the Ag2O method. In
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Previously, we demonstrated the synthesis of a well-defined hydroxyalkyl-functionalized N-heterocyclic carbene (NHC)/Ru(II) complex through the transmetalation reaction between [RuCl2(p-cymene)]2 and the corresponding NHC/Ag(I) complex derived from a chiral benzimidazolium salt using the Ag2O method. In this study, we successfully synthesized [RhX(cod)(NHC)] complexes through a one-pot deprotonation route. The hydroxyalkyl-substituted benzimidazolium salt reacted with [Rh(OH)(cod)]2 in THF at room temperature, affording the corresponding monodentate NHC/Rh(I) complex in nearly quantitative yield. The rhodium complex was characterized using NMR, HRMS measurement, and elemental analysis.
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(This article belongs to the Topic Heterocyclic Carbene Catalysis)
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Scheme 1
Open AccessShort Note
Diiodido-bis{N-[2-(diphenylphosphino)benzylidene]benzylamine-κ2N,P}dicopper(I)
by
Julian Süß, Uwe Monkowius and Manfred Zabel
Molbank 2024, 2024(2), M1808; https://doi.org/10.3390/M1808 - 18 Apr 2024
Abstract
The one-pot template reaction between 2-(diphenylphosphino)benzaldehyde, benzylamine and copper(I) iodide yields the dinuclear copper complex (P∩N)2Cu2I2, as revealed by single-crystal X-ray diffraction.
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(This article belongs to the Section Structure Determination)
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Open AccessShort Note
1-(3-Chlorophenyl)-3-(6-((1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)hexyl)thiourea
by
Daria Zapravdina and Vladimir Burmistrov
Molbank 2024, 2024(2), M1809; https://doi.org/10.3390/M1809 - 18 Apr 2024
Abstract
The compound 1-(3-chlorophenyl)-3-(6-((1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)hexyl)thiourea was synthesized for the first time from 6-((1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)hexan-1-amine and 3-chlorophenylisothiocyanate in DMF with a 60% yield. It was characterized by 1H, 13C{1H} NMR, FT-IR, MS, and elemental analysis.
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(This article belongs to the Section Organic Synthesis)
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Open AccessShort Note
3,3’-(4,11-Bis(4-(trifluoromethyl)benzyl)-1,4,8,11-Tetraazacyclotetradecane-1,8-diyl)dipropanenitrile
by
Inês M. Nunes, Elisabete R. Silva and Luis G. Alves
Molbank 2024, 2024(2), M1807; https://doi.org/10.3390/M1807 - 17 Apr 2024
Abstract
The cyclam derivative (NCCH2CH2)2(4-CF3PhCH2)2Cyclam was prepared by the reaction of H2(4-CF3PhCH2)2Cyclam with acrylonitrile in methanol. The compound was fully characterized by elemental analysis,
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The cyclam derivative (NCCH2CH2)2(4-CF3PhCH2)2Cyclam was prepared by the reaction of H2(4-CF3PhCH2)2Cyclam with acrylonitrile in methanol. The compound was fully characterized by elemental analysis, mass spectrometry as well as IR and NMR spectroscopy. Crystals of (NCCH2CH2)2(4-CF3PhCH2)2Cyclam suitable for single-crystal X-ray diffraction were obtained by the slow evaporation of a chloroform solution of the compound. The establishment of non-classical hydrogen bonds and unusual nitrile–nitrile and π(CN)…π interactions determined the solid-state supramolecular architecture of (NCCH2CH2)2(4-CF3PhCH2)2Cyclam.
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(This article belongs to the Section Structure Determination)
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Open AccessCommunication
Synthesis and Analytical Characterization of Cyclization Products of 3-Propargyloxy-5-benzyloxy-benzoic Acid Methyl Ester
by
Matteo Mori, Giulia Cazzaniga, Donatella Nava and Elena Pini
Molbank 2024, 2024(2), M1806; https://doi.org/10.3390/M1806 - 16 Apr 2024
Abstract
In the context of our ongoing studies on chromane derivatives as inhibitors of the salicylate synthase from M. tuberculosis, we isolated a new, unexpected compound from the cyclization of 3-(propargyloxy)-5-benzyloxy-benzoic acid methyl ester. Its molecular structure was elucidated by means of 1D
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In the context of our ongoing studies on chromane derivatives as inhibitors of the salicylate synthase from M. tuberculosis, we isolated a new, unexpected compound from the cyclization of 3-(propargyloxy)-5-benzyloxy-benzoic acid methyl ester. Its molecular structure was elucidated by means of 1D and 2D NMR analyses, FT-IR, ESI-MS, and HRMS.
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(This article belongs to the Collection Molecules from Side Reactions)
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Open AccessCommunication
The Synthesis and Structure of Scandium Dichloride of Sterically Demanding Aminopyridinato Ligands
by
Sadaf Qayyum
Molbank 2024, 2024(2), M1805; https://doi.org/10.3390/M1805 - 10 Apr 2024
Abstract
The reaction of the potassium salt of (2,6-diisopropylphenyl)-[6-(2,4,6-triisopropylphenyl)-pyridine-2-yl]-amine (Ap*H) with the equimolar ratio of [ScCl3] in tetrahydrofuran (thf) resulted in the mononuclear mono(aminopyridinato) scandium dichloride complex [Ap*ScCl2(thf)2]. An X-ray analysis showed the title compound to be monomeric.
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The reaction of the potassium salt of (2,6-diisopropylphenyl)-[6-(2,4,6-triisopropylphenyl)-pyridine-2-yl]-amine (Ap*H) with the equimolar ratio of [ScCl3] in tetrahydrofuran (thf) resulted in the mononuclear mono(aminopyridinato) scandium dichloride complex [Ap*ScCl2(thf)2]. An X-ray analysis showed the title compound to be monomeric. The compound [C40H59Cl2N2O2Sc] crystallized in the monoclinic space group, P21/n, and possessed the following cell parameters: a = 12.4441(8) b = 22.9975(10) c = 13.9971(8) Å, β = 92.297(5)°, V = 4002.5(4) A3, and Z = 4. Hirshfeld analyses show that H…H (91.1%), H…C/C…H (5.0%), and H…Cl/Cl…H (3.9%) are the contributing interactions in the solid-state structure. The compound was further characterized by NMR spectroscopy, and its purity was confirmed by elemental analysis.
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(This article belongs to the Section Structure Determination)
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Supplementary material:
Supplementary File 1 (PDF, 2182 KiB)
Supplementary File 2 (MOL, 2 KiB)
Supplementary File 3 (INCHI, 593 B)
Supplementary File 4 (MOL, 2 KiB)
Supplementary File 5 (MOL, 2 KiB)
Supplementary File 6 (INCHI, 594 B)
Supplementary File 7 (MOL, 2 KiB)
Supplementary File 8 (MOL, 1 KiB)
Supplementary File 9 (INCHI, 365 B)
Supplementary File 10 (MOL, 1 KiB)
Supplementary File 1 (PDF, 2182 KiB)
Supplementary File 2 (MOL, 2 KiB)
Supplementary File 3 (INCHI, 593 B)
Supplementary File 4 (MOL, 2 KiB)
Supplementary File 5 (MOL, 2 KiB)
Supplementary File 6 (INCHI, 594 B)
Supplementary File 7 (MOL, 2 KiB)
Supplementary File 8 (MOL, 1 KiB)
Supplementary File 9 (INCHI, 365 B)
Supplementary File 10 (MOL, 1 KiB)
Open AccessShort Note
1,2-Dibenzoylthiosemicarbazide
by
Burcă Ion, Badea Valentin, Todea Anamaria and Bercean Vasile-Nicolae
Molbank 2024, 2024(2), M1804; https://doi.org/10.3390/M1804 - 9 Apr 2024
Abstract
When 1-benzoylthiosemicarbazide (2) or thiosemicarbazide (1) were treated with benzoyl chloride in a basic medium, a mixture of two compounds was obtained: 1,2-dibenzoylthiosemicarbazide (3) and 1,4-dibenzoylthiosemicarbazide (4). To determine the structure of the novel compounds,
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When 1-benzoylthiosemicarbazide (2) or thiosemicarbazide (1) were treated with benzoyl chloride in a basic medium, a mixture of two compounds was obtained: 1,2-dibenzoylthiosemicarbazide (3) and 1,4-dibenzoylthiosemicarbazide (4). To determine the structure of the novel compounds, 2D NMR spectroscopy techniques such as 1H-13C and 1H-15N were employed.
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(This article belongs to the Collection Molecules from Side Reactions)
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Scheme 1
Open AccessShort Note
Benzo[d][1,2,3]oxadithiole 2-Oxide
by
R. Alan Aitken, David B. Cordes, Arun Goyal and Aidan P. McKay
Molbank 2024, 2024(2), M1803; https://doi.org/10.3390/M1803 - 7 Apr 2024
Abstract
A simplified synthesis of the title compound is reported and its 1H and 13C NMR data are fully assigned including determination of H–H and C–H coupling constants. Its X-ray structure has been determined for the first time. NMR data are also
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A simplified synthesis of the title compound is reported and its 1H and 13C NMR data are fully assigned including determination of H–H and C–H coupling constants. Its X-ray structure has been determined for the first time. NMR data are also presented for the oxygen analogue.
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(This article belongs to the Section Structure Determination)
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Open AccessShort Note
(2R,4aS,6aS,12bR,14aS,14bR)-N-(2-(2-(2-(2-Azidoethoxy)ethoxy)ethoxy)ethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxamide
by
Guo Yuzhu, Margrate Anyanwu, Xiao Yang, Ren Zimo, Alessandra Gianoncelli, Giovanni Ribaudo and Paolo Coghi
Molbank 2024, 2024(2), M1800; https://doi.org/10.3390/M1800 - 1 Apr 2024
Abstract
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In this report, we discuss the synthesis of a compound obtained from the derivatization of the natural compound celastrol. This derivative is connected to PEG azide moiety through an amide linkage. The linkage was achieved through the activation of the carboxylic acid using
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In this report, we discuss the synthesis of a compound obtained from the derivatization of the natural compound celastrol. This derivative is connected to PEG azide moiety through an amide linkage. The linkage was achieved through the activation of the carboxylic acid using HOBt/EDC. The compound was fully characterized by proton (1H), carbon-13 (13C), heteronuclear single quantum coherence (HSQC), correlation spectroscopy (1H-1H-COSY), and distortionless enhancement by polarization transfer (DEPT) NMR. Ultraviolet (UV), Fourier-transform infrared (FTIR), and high-resolution mass spectrometry (HRMS) were also adopted. Computational investigations were conducted to forecast the binding mode between the synthesized compound and sarco-endoplasmic reticulum (SR) Ca2+ transport ATPase (SERCA), a known target for the development of novel therapeutics for rheumatoid arthritis. Additionally, the drug-likeness of the synthesized compound was assessed by predicting its pharmacokinetic properties.
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Open AccessShort Note
1,4-Diiodotetrafluorobenzene 3,5-di-(pyridin-4-yl)-1,2,4-thiadiazole <1/1>
by
Enrico Podda, Anna Pintus, Vito Lippolis, Francesco Isaia, Alexandra M. Z. Slawin, Cameron L. Carpenter-Warren, John Derek Woollins and Maria Carla Aragoni
Molbank 2024, 2024(2), M1801; https://doi.org/10.3390/M1801 - 1 Apr 2024
Abstract
The reactivity of 3,5-di-(pyridin-4-yl)-1,2,4-thiadiazole (L1) with 1,4-diiodotetrafluorobenzene (1,4-DITFB) was explored and the halogen-bonded 1:1 co-crystal (1) was successfully isolated and structurally characterized.
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(This article belongs to the Section Structure Determination)
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(1RS,3SR)-1-(4-Methylbenzyl)-7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-one
by
Gleb D. Titov and Nikolai V. Rostovskii
Molbank 2024, 2024(2), M1799; https://doi.org/10.3390/M1799 - 1 Apr 2024
Abstract
The previously unknown cyclopropane spiro-fused with isoxazol-5-one ((1RS,3SR)-1-(4-methylbenzyl)-7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-one) was synthesized from benzylideneisoxazol-5-one in 34% yield via double methylene transfer from diazomethane. The structure of the compound was established based on 1H, 13C, and 2D NMR spectroscopy and
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The previously unknown cyclopropane spiro-fused with isoxazol-5-one ((1RS,3SR)-1-(4-methylbenzyl)-7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-one) was synthesized from benzylideneisoxazol-5-one in 34% yield via double methylene transfer from diazomethane. The structure of the compound was established based on 1H, 13C, and 2D NMR spectroscopy and high-resolution mass spectrometry, and confirmed by X-ray diffraction analysis.
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(This article belongs to the Section Organic Synthesis)
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