Simple and Versatile Scheme for the Stereochemical Identification of Natural Products and Diverse Organic Compounds with Multiple Asymmetric Centers.

Published in: The journal of physical chemistry. A (2021)

A simple and versatile scheme of stereochemical identification of the stereochemically rich natural products and organic compounds with multiple asymmetric centers is proposed based on a detailed parsing of calculated 1H and 13C NMR chemical shifts in combination with their DP4+ analysis, as exemplified for three natural products: sungucine, physalin D, and anabsinthin. Performed benchmark calculations of the considered diastereomers provided very good agreement with their known experimental stereochemical structures.

Keyphrases

solid state
high resolution
magnetic resonance
bioinformatics analysis
density functional theory
molecular dynamics
water soluble
visible light
mass spectrometry