Stereochemical and conformational studies on pharmaceutical compounds by NMR and molecular modelling

摘要

NMR and molecular modelling were used to determine the stereochemistry of two pairs of pharmaceutical compounds. In both cases, an unexpected conformatsion 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.