| 松油烯-4-醇衍生物构效关系 |
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| 引用本文： | 胡林峰,牛红英.松油烯-4-醇衍生物构效关系[J].河南师范大学学报(自然科学版),2011,39(6):95-98. |
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| 作者姓名： | 胡林峰 牛红英 |
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| 作者单位： | 河南科技学院化学化工学院,河南新乡,453003 |
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| 基金项目： | 河南科技学院高层次人才科研项目 |
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| 摘 要： | 采用定性和定量方法分析了松油-4-醇及其14种衍生物对家蝇熏蒸和毒杀活性的构效关系.以Hyperchem软件的PM3模块对供试化合物进行量子化学计算,分别获得构效参数、轨道能级参数和单点净电荷参数.分析化合物各参数与其生物活性间的关系,并以偏最小二乘法(PLS)建立了一条电荷值—熏蒸活性模型(y=-0.159 989...
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| 关 键 词： | 松油烯-4-醇 定量构效关系 分子轨道 净电荷 |
Structure-activity Relation of Terpinen-4-ol Analogous |
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| HU Lin-feng,NIU Hong-ying.Structure-activity Relation of Terpinen-4-ol Analogous[J].Journal of Henan Normal University(Natural Science),2011,39(6):95-98. |
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| Authors: | HU Lin-feng NIU Hong-ying |
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| Institution: | (School of Chemistry & Chemical Engineering,Henan Institute of Science and Technology,Xinxiang 453003,China) |
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| Abstract: | Qualitative and quantitative methods are applied to analysis the structure-activity relation of terpinen-4-ol and its fourteen analogous.PM3 method of Hyperchem is applied to calculate parameters of quantum chemistry and has gained quantitative structure-activity relationship parameters,orbital parameters and net charge parameters.Furthermore,the relationships of chemical parameters and bioactivities are analyzed.At the same time,model relationship of net charge value-fumigant activity is gained under partial least squares method(PLS).These results could give some scientific basis for the further research on terpinen-4-ol and it's analogous. |
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| Keywords: | Terpinen-4-ol quantitative structure-activity relationship molecular orbital net charge |
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