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Keywords = OR/ORD

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15 pages, 2647 KB  
Article
Epimeric Mixture Analysis and Absolute Configuration Determination Using an Integrated Spectroscopic and Computational Approach—A Case Study of Two Epimers of 6-Hydroxyhippeastidine
by Ngoc-Thao-Hien Le, Tom Vermeyen, Roy Aerts, Wouter A. Herrebout, Luc Pieters and Emmy Tuenter
Molecules 2023, 28(1), 214; https://doi.org/10.3390/molecules28010214 - 26 Dec 2022
Cited by 10 | Viewed by 3929
Abstract
Structural elucidation has always been challenging, and misassignment remains a stringent issue in the field of natural products. The growing interest in discovering unknown, complex natural structures accompanies the increasing awareness concerning misassignments in the community. The combination of various spectroscopic methods with [...] Read more.
Structural elucidation has always been challenging, and misassignment remains a stringent issue in the field of natural products. The growing interest in discovering unknown, complex natural structures accompanies the increasing awareness concerning misassignments in the community. The combination of various spectroscopic methods with molecular modeling has gained popularity in recent years. In this work, we demonstrated, for the first time, its power to fully elucidate the 2-dimensional and 3-dimensional structures of two epimers in an epimeric mixture of 6-hydroxyhippeastidine. DFT calculation of chemical shifts was first performed to assist the assignment of planar structures. Furthermore, relative and absolute configurations were established by three different ways of computer-assisted structure elucidation (CASE) coupled with ORD/ECD/VCD spectroscopies. In addition, the significant added value of OR/ORD computations to relative and absolute configuration determination was also revealed. Remarkably, the differentiation of two enantiomeric scaffolds (crinine and haemanthamine) was accomplished via OR/ORD calculations with cross-validation by ECD and VCD. Full article
(This article belongs to the Section Natural Products Chemistry)
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