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Stereochemical and conformational studies on pharmaceutical compounds by NMR and molecular modelling
Author(s) -
Sharman Gary J.,
Jones Ian C.
Publication year - 2001
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.905
Subject(s) - chemistry , molecular model , two dimensional nuclear magnetic resonance spectroscopy , nuclear magnetic resonance spectroscopy , computational chemistry , stereochemistry
NMR and molecular modelling were used to determine the stereochemistry of two pairs of pharmaceutical compounds. In both cases, an unexpected conformation complicated the analysis of one isomer, but the insight provided by molecular modelling allowed the NMR data to be interpreted and the identity proved. This study highlights the difficulty of predicting conformation, even for what might be expected to be straightforward systems. Copyright © 2001 John Wiley & Sons, Ltd.