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Open AccessArticle

Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis

1
Faculty of Chemistry, Institute of Exact and Natural Sciences, Federal University of Pará, CP 11101, Belém, PA 66075-110, Brazil
2
Faculty of Chemistry Engineering, Institute of Technology, Federal University of Pará, Belém, PA 66075-110, Brazil
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2011, 12(12), 9389-9403; https://doi.org/10.3390/ijms12129389
Received: 31 August 2011 / Revised: 23 November 2011 / Accepted: 5 December 2011 / Published: 15 December 2011
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
Ferulic acid (FA) and its derivatives (FADs) are known for a variety of biological activities, such as photo-protective agent, antioxidant, antiatherogenic and antiplasmodial activities. During structural definition of a FAD isolated from Croton pullei, the possibility of a heterologous series made this definition difficult. In this regard, computational simulations were performed using theoretical calculations at DFT level to predict Infrared (IR) and Nuclear Magnetic Resonance (NMR) data. The IR and NMR 13C and 1H data were compared with the theoretical calculations performed for three structural possibilities of a heterologous series. The theoretical results were compared with the experimental data through linear regression in order to define the most probable structure and showed satisfactory values. View Full-Text
Keywords: DFT; B3LYP; B3PW91; NMR; IR; ferulic acid derivative DFT; B3LYP; B3PW91; NMR; IR; ferulic acid derivative
MDPI and ACS Style

Silva, S.d.O.; Peixoto, R.N.S.; Silva, J.R.A.; Alves, C.N.; Guilhon, G.M.S.P.; Santos, L.S.; Brasil, D.d.S.B. Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis. Int. J. Mol. Sci. 2011, 12, 9389-9403. https://doi.org/10.3390/ijms12129389

AMA Style

Silva SdO, Peixoto RNS, Silva JRA, Alves CN, Guilhon GMSP, Santos LS, Brasil DdSB. Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis. International Journal of Molecular Sciences. 2011; 12(12):9389-9403. https://doi.org/10.3390/ijms12129389

Chicago/Turabian Style

Silva, Silvana de O.; Peixoto, Rosana N.S.; Silva, José Rogério A.; Alves, Cláudio N.; Guilhon, Giselle M.S.P.; Santos, Lourivaldo S.; Brasil, Davi do S.B. 2011. "Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis" Int. J. Mol. Sci. 12, no. 12: 9389-9403. https://doi.org/10.3390/ijms12129389

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