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A quantitative application of the J-based configuration analysis method to a flexible small molecule

✍ Scribed by Gary J. Sharman

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
199 KB
Volume
45
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

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 Β© 2007 John Wiley & Sons, Ltd.

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