STUDIES ON THE CONFORMATION OF 2,3,4-TRIB ENZOYL-1-BETA-CYANO-D-XYLOPYRANOSE

The conformation of 2,3,4-tribenzoyl-1-beta-cyano-D-xylopyranose was s tudied by using molecular modeling. Molecular dynamic calculation reve aled that there was a relative high energy barrier between the chair c onformations (I) and (II). Through the combination of molecular mechan ics, molecular dynamics and MNDO calculations, a relative low energy c onformation, i.e., a chair conformation with the large benzoyl group i n axial position, was obtained. The calculated result was in accordanc e with the NMR experimental data.