应用MNDO方法对CTX衍生物进行了量子化学计算 ,得到了它们的电子结构信息.根据构象分析研究了它们的空间结构.推测出它们的活性部位 ,探讨了与受体结合时的作用方式 ,讨论了结构 -活性关系 ,解释了活性差异的原因.研究结果表明该类化合物的D、E、F环和A环及其支链等部位的不饱和键对活性有重要影响 The MNDO method was used to calculate the electronic structures of CTX derivatives, and their spatial structures were studied according to the conformational analysis. Their active sites were speculated, and the mode of action when they were combined with the receptors was discussed. The structure-activity relationship was explained, and the reasons for the difference in activity were explained.The results show that the unsaturated bond of D, E, F ring and A ring and its branches have a significant effect on the activity