有机物对蝌蚪麻醉活性与结构参数的相关性

应用半经验量子化学AMl法得到了52种有机分子的优势构象，利用AMl法和分子图形学技术获得其电子结构参数、几何结构参数和拓扑指数，并将这些参数与有机物对蝌蚪的麻醉活性相关联。结果表明，有机物麻醉活性与分子连接性拓扑指数l↑X^v、分子最低空轨道能EL和分子偶极距DM之间存在良好的多元线性相关性，成功地建立有机物对蝌蚪麻醉活性的构效关系式，找出了影响有机物对蝌蚪的麻醉活性的主要结构因素。

The relationship between anesthesia active for tadpole and structural parameters of organic compounds

52 organic compounds were calculated by semi-empirical molecular orbital AM1 method and the technique ofmolecule graphics to obtain the parameters of electronic structure,geometric structure and topological structure.The correl-ative quantitative model was buih by using multiple linear regression based on forward stepwise multiple regression tech-niques.Results show that there was a good multivariate linear relationship between experimental value of anesthesia activefor tadpole and topological index(~1X~v),lowest unoccupied orbital energies(E_L)and dipole moments(DM)of organiccompounds.Principle structural factors that effect anesthesia active for tadpole were discussed.