2，3，4－三苯甲酰化－1－β－氰基－D－吡喃木糖构象研究

Studies on the Conformation of 2,3,4-Tribenzoyl-1-β-cyano-D-xylopyranose

２，３，４－三苯甲酰化－１－β－氰基－Ｄ－吡喃木糖构象研究张亮仁，张礼和（北京医科大学天然药物及仿生药物国家重点实验室，北京，１０００８３）关键词吡喃木糖，分子模拟，构象，分子动力学计算碳核苷类化合物是人们广泛关注的一类抗肿瘤抗病毒化合物［１～４］。...

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 MNDO calculations,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 NMR experimental data.