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应用半经验量子化学AM1法得到了52种有机分子的优势构象,利用AM1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~(?)X~0分子最低空轨道能E_L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 dominant conformations of 52 organic molecules were obtained by semi-empirical quantum chemical method AM1. Their electronic structure parameters, geometric structure parameters and topological indices were obtained by AM1 method and molecular graph technique. These parameters were correlated with the anesthetic activity of organics on tadpoles United The results showed that there was a good multiple linear correlation between the anesthetic activity of organics and the lowest empty orbit molecular energy E_L and molecular dipole moment DM of topological index ~ (?) X ~ 0 of molecular connectivity, and successfully established the anesthetic activity of organics on tadpole Structure-activity relationship, identify the main structural factors that affect the anesthetic activity of organics on tadpoles.