| 新型含哒嗪酮基双酰肼类化合物的3D-QSAR研究 |
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| 引用本文： | 邹霞娟,来鲁华,金桂玉,黄桂琴.新型含哒嗪酮基双酰肼类化合物的3D-QSAR研究[J].物理化学学报,2002,18(6):513-516. |
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| 作者姓名： | 邹霞娟 来鲁华 金桂玉 黄桂琴 |
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| 作者单位： | Institute of Physical Chemistry, College of Chemistry and Molecular Engineering, State Key Laboratory for Structural Chemistry Studies of Stable and Unstable Species, Peking University, Beijing 100871；Institute of Elemento-Organic Chemistry, National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071 |
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| 基金项目： | 国家自然科学基金（29832050）重点资助项目 |
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| 摘 要： | 用比较分子场分析方法对1-芳基-1，4-二氢-3-酰肼羰基-6-甲基-4-哒嗪酮类化合物进行了三维定量构效关系研究，发现影响其促进黄瓜子叶生根活性的主要为立体能.立体能与静电能之比为0.733:0.267.所得到的模型交叉验证值rCV2=0.643，相关系数r2=0.977, F=102.622, s=0.041，表明模型具有较好的预测能力.研究结果对3-酰肼羰基-4-哒嗪酮类化合物的改性或新类似物的合成具有指导意义.
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| 关 键 词： | 3-酰肼羰基-4-哒嗪酮 黄瓜子叶生根活性 三维定量构效关系（3D-QSAR） 比较分子力场（CoMFA） |
| 收稿时间： | 2001-11-02 |
| 修稿时间： | 2002-01-02 |
Studies on the 3D QSAR of Novel 1 aryl 1,4 dihydro 3 acylhydrazinocarbonyl 6 methyl 4 pyridazinones |
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| Zou Xia-Juan,Lai Lu-Hua,Jin Gui-Yu,Huang Gui-Qin.Studies on the 3D QSAR of Novel 1 aryl 1,4 dihydro 3 acylhydrazinocarbonyl 6 methyl 4 pyridazinones[J].Acta Physico-Chimica Sinica,2002,18(6):513-516. |
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| Authors: | Zou Xia-Juan Lai Lu-Hua Jin Gui-Yu Huang Gui-Qin |
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| Institution: | Institute of Physical Chemistry, College of Chemistry and Molecular Engineering, State Key Laboratory for Structural Chemistry Studies of Stable and Unstable Species, Peking University, Beijing 100871；Institute of Elemento-Organic Chemistry, National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071 |
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| Abstract: | The three-dimensional quantitative structure-activity relationships of series of l-aryl-l, 4-dihydro-3-Acylhydrazinocarbonyl-6-methyl-4-pyridazinones, related to the promoting cucumber cotyledon root-formation activity, were studied using the comparative molecular field analysis(CoMFA) . The results show that the contributions of steric and electrostatic fields to the activity are 0. 734 and 0. 266, respectively. This means that the steric influence plays a dominant role for the compounds studied. The cross-validated r2cv and the relation coefficient r2 for the model established by the study are 0. 643 and 0. 977, respectively, witht he F value of 102. 622, and the standard deviation (s) of 0. 041. These values indicate that the model is significant and have good predictability. This offers important structural insights for designing highly active compounds prior to their synthesis. |
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| Keywords: | 3-acylhydrazinocarbonyl-4-pyridazinone Promoting cucumber cotyledon root-formation 3D-QSAR CoMFA |
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