用Hückel分子轨道法研究苯并吖啶类衍生物的致癌活性与电子结构的相关性  

THE STUDY OF QUANTITATIVE MODEL BETWEEN CARCINOGENIC ACTIVITY OF BENZACRIDINE DERIVATIVES AND THEIR ELECTRONIC STRUCTURE

作　　者：莫述诚[1] 陈洪[1] 沈致隆[1] 赵英民[1] 杨光中[2] 

机构地区：[1]北京轻工业学院化学工程系,北京100037 [2]天津大学化学系,天津300072

出　　处：《天然产物研究与开发》1992年第2期1-6,共6页Natural Product Research and Development

摘　　要：本文对苯并[a]吖啶和苯并[c]吖啶衍生物中具有较确切致癌活性标度的40个化合物,进行了HMO计算。对计算所得的分子轨道参数进行了多元回归分析,建立了致癌活性与分子轨道参数的定量关系式。该式对致癌与非致癌物质的正确区分率为90％。40 Benz [a] acridine, Benz [c] acridine derivatives that have, the demarcated scale of carcinogenic activity are calculated with HMO. The parameters of molecular orbit obtained by the calculation are analyzed by polyregresion and a equation of relationship between carcinogenic activity and their MO index is set up. InK=113.663+6.471C_M^2-9.306C_M+9.467C_K^2-25.958C_K+44.197C_L^2-135.222C_L The epuation resolving power for the carcinogenic and noncarcinogenic compounds is 90％.

关 键 词：苯并吖啶 致癌性 分子轨道法 

分 类 号：O629.32[理学—有机化学]