摘要
本文应用INDO方法,对由杜鹃花科植物中提取分离的九个化合物进行了量子化学计算,得到了分子轨道波函数等多种电子结构信息,并计算了这些化合物活性部位的分子静电势,得到了静电势图。用分子图形技术与药理性质相同的其它生物碱类毒素进行了空间结构比较。研究了它们的电子结构特征和活性部位,讨论了作用机理及电子结构与毒性之间的关系。
The quantum chemical (INDO) calculations have been undertaken for 9 compounds extracted and separated from ericaceae plants. Various quantum chemical indices were obtained. Molecular electrostatic potential of some active site of these compounds was calculated and electrostatic potential contour maps were obtained. Lastly, we made a comparison by technology of molecular graphics for the space structure of these compounds and some alkaloids that the pharmacological nature are the same as erioaceous toxins. The feature of electronic structure, active site, acting mechanism and relationship between the electronic structure and the toxicity of these compounds were discussed and reasons for the difference of toxicity were explained on the basis of these results.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1992年第3期237-243,共7页
Acta Chimica Sinica
