有机物对沙癙幼虫麻醉活性的构效关系研究

应用量子化学HF／6-31G＊＊从头算法得到了20种有机化合物的优势构象，在此基础上结合分子图形学技术，获得相应优化构象的电子结构参数和几何结构参数，并将这些参数与有机物对沙蜗幼虫的麻醉活性参数相关联．结果表明：有机物对沙蠋幼虫的麻醉活性与分子连接性拓扑指数（^1X^n）、氢原子所带的最高正电荷（QH）和最负原子的静电荷（Q^-）相关性较好，成功地建立了20种有机物对沙蠋幼虫麻醉活性的构效关系式，找出了影响有机物对沙蠋幼虫麻醉活性的主要结构因素．

Relationships between the anesthetic activities for Arenicola larva and the structures of organic molecules

The structures of 20 organic molecules are optimized at HF/6 31G*〖KG-*3]* level, of which the parameters of geometric structure and electronic structure are calculated with the technique of molecule graphics. Results show that there is a good multivariate linear relationship between experimental value of the anesthetic activity for Arenicola larva, the topological index（1Xv）, the highest positive charge of hydrogen atom（QH） and the lowest minus charge（Q-）. The main structural factors that affect the anesthetic activity for Arenicola larva are proposed.