| 有机物对沙幼虫麻醉活性的构效关系研究 |
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| 引用本文： | 刘天宝,彭艳芬,李宝宗. 有机物对沙幼虫麻醉活性的构效关系研究[J]. 山东大学学报(理学版), 2006, 0(6) |
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| 作者姓名： | 刘天宝 彭艳芬 李宝宗 |
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| 作者单位： | 池州师范专科学校化学系 安徽池州247000(刘天宝，彭艳芬)，苏州大学化学化工学院 江苏苏州215123(李宝宗) |
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| 基金项目： | 安徽省教育厅自然科学基金资助项目(2006KJ156B) |
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| 摘 要： | 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幼虫的麻醉活性参数相关联.结果表明:有机物对沙幼虫的麻醉活性与分子连接性拓扑指数(1Xv)、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种有机物对沙幼虫麻醉活性的构效关系式,找出了影响有机物对沙幼虫麻醉活性的主要结构因素.
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| 关 键 词： | 有机物 沙幼虫 从头算 麻醉活性 |
Relationships between the anesthetic activities for Arenicola larva and the structures of organic molecules |
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| LIU Tian-bao. Relationships between the anesthetic activities for Arenicola larva and the structures of organic molecules[J]. Journal of Shandong University, 2006, 0(6) |
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| Authors: | LIU Tian-bao |
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| Affiliation: | LIU Tian-bao~ |
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| Abstract: | The structures of 20 organic molecules are optimized at HF/6-31G** 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(~1X~v),the highest positive charge of hydrogen atom(Q_H) and the lowest minus charge(Q~-).The main structural factors that affect the anesthetic activity for Arenicola larva are proposed. |
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| Keywords: | organic compounds Arenicola larva ab initio anesthetic activity |
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