Stereochemical Study of the Super Large Tetrakis Alkaloid Alasmontamine A by Means of an Advanced Computational NMR

(1)H and (13)C NMR chemical shifts of the tetrakis monoterpene indole alkaloid alasmontamine A, with a molecular formula of C(84)H(91)N(8)O(12), have been calculated within the DFT framework. Six minimum energy conformers of this alkaloid were identified, and three key configurations that contribute...

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Detalles Bibliográficos
Autores principales: Semenov, Valentin A., Krivdin, Leonid B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10054784/
https://www.ncbi.nlm.nih.gov/pubmed/36982653
http://dx.doi.org/10.3390/ijms24065572
Descripción
Sumario:(1)H and (13)C NMR chemical shifts of the tetrakis monoterpene indole alkaloid alasmontamine A, with a molecular formula of C(84)H(91)N(8)O(12), 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.

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