Premium
A quantitative application of the J ‐based configuration analysis method to a flexible small molecule
Author(s) -
Sharman Gary J.
Publication year - 2007
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1971
Subject(s) - conformational isomerism , chemistry , molecule , computational chemistry , ensemble average , reboxetine , small molecule , stereochemistry , organic chemistry , climatology , geology , biochemistry , receptor , reuptake inhibitor , serotonin
An example of the use of the J ‐based configuration analysis method to determine relative stereochemistry of a small molecule related to reboxetine is described. This study was complicated by the fact that the molecule did not exhibit J ‐couplings and NOEs consistent with a single conformation, but rather an ensemble average. A quantitative fitting procedure using predicted couplings and NOEs from all possible conformers was used. This gave a clear indication of the stereochemistry, and the populations of the conformers involved. Copyright © 2007 John Wiley & Sons, Ltd.