关键词: 吡喃木糖, 分子模拟, 构象, 分子动力学计算

Abstract: The conformation of 2,3,4-tribenzoyl-1-β-cyano-D-xylopyranose was studied by using molecular modeling.Molecular dynamic calculation revealed that there was a relative high energy barrier between the chair conformations(Ⅰ) and (Ⅱ).Through the combination of molecular mechanics,molecular dynamics and MNDOcalculations,a relative low energy conformation,i.e.,a chair conformation with the large benzoyl group in axial position,was obtained.The calculated result was in accordance with the NMRexperimental data.

Key words: Xylopyranose, Molecular modeling, Conformation, Molecular dynamic calclua-tion