| 有机气体麻醉活性的构效关系研究 |
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| 引用本文： | 彭艳芬,刘天宝,李宝宗.有机气体麻醉活性的构效关系研究[J].山东大学学报(理学版),2006,41(5):148-150. |
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| 作者姓名： | 彭艳芬 刘天宝 李宝宗 |
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| 作者单位： | 1. 池州师范专科学校,化学系,安徽,池州,247000
2. 苏州大学,化学化工学院,江苏,苏州,215123 |
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| 基金项目： | 安徽省教育厅自然科学基金 |
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| 摘 要： | 应用量子化学HF/6 31G**从头算法得到了18种有机气体的优势构象，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气体的麻醉活性参数相关联. 结果表明:有机气体的麻醉活性与分子范德华体积、辛醇／水分配系数和分子最高占用轨道能的相关性较好，成功地建立了18种有机气体的构效关系式.
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| 关 键 词： | 有机气体 从头算 QSAR 麻醉活性 |
| 文章编号： | 1671-9352（2006）05-0148-03 |
| 收稿时间： | 2006-04-17 |
| 修稿时间： | 2006年4月17日 |
Relationships between the structures and the anesthetic |
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| PENY Yan-fen,LIU Tian-bao,LI Bao-zong.Relationships between the structures and the anesthetic[J].Journal of Shandong University,2006,41(5):148-150. |
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| Authors: | PENY Yan-fen LIU Tian-bao LI Bao-zong |
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| Institution: | 1. Department of Chemistry, Chizhou Teachers College, Chizhou 247000, Anhui, China; 2. Department of Chemistry, Suzhou Univ, , Suzhou 215123, Jiangsu, China |
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| Abstract: | The structures of 18 organic molecules were optimized at HF/6-31G* * level.Their geometric structure parameters and electronic structures were calculated combining with the technique of molecule graphics.Results show that there is a good multivariate linear relationship between experimental value of the anesthetic activity for organic gas and the van der waals volumes of the molecule,the octanol-water partition coefficients and the highest occupied orbital energies.Successful QSAR with correla-tion for 18 organic gas is developed. |
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| Keywords: | QSAR |
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