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Keywords = alasmontamine A

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20 pages, 3995 KiB  
Article
Stereochemical Study of the Super Large Tetrakis Alkaloid Alasmontamine A by Means of an Advanced Computational NMR
by Valentin A. Semenov and Leonid B. Krivdin
Int. J. Mol. Sci. 2023, 24(6), 5572; https://doi.org/10.3390/ijms24065572 - 14 Mar 2023
Cited by 2 | Viewed by 1736
Abstract
1H and 13C NMR chemical shifts of the tetrakis monoterpene indole alkaloid alasmontamine A, with a molecular formula of C84H91N8O12, have been calculated within the DFT framework. Six minimum energy conformers of this [...] Read more.
1H and 13C NMR chemical shifts of the tetrakis monoterpene indole alkaloid alasmontamine A, with a molecular formula of C84H91N8O12, have been calculated within the DFT framework. Six minimum energy conformers of this alkaloid were identified, and three key configurations that contribute to its NMR shielding constants were established. Several ambiguities in the reported assignment of the NMR chemical shifts of alasmontamine A have been resolved. Full article
(This article belongs to the Special Issue Recent Advances in Computational Studies of Natural Products)
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