A quantitative application of the  J ‐based configuration analysis method to a flexible small molecule | Zendy

Sharman Gary J. | Zendy

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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.

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