物理化学学报 >> 2002, Vol. 18 >> Issue (06): 513-516.doi: 10.3866/PKU.WHXB20020608

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新型含哒嗪酮基双酰肼类化合物的3D-QSAR研究

邹霞娟;来鲁华;金桂玉;黄桂琴   

  1. 北京大学化学学院，物理化学研究所，分子动态与稳定结构国家重点实验室,北京　100871;南开大学化学院，元素有机化学研究所，元素有机化学国家重点实验室，天津　300071
  • 收稿日期:2001-11-02 修回日期:2002-01-02 发布日期:2002-06-15
  • 通讯作者: 来鲁华 E-mail:lai@mdl.ipc.pku.edu.cn

Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones

Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin   

  1. 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
  • Received:2001-11-02 Revised:2002-01-02 Published:2002-06-15
  • Contact: Lai Lu-Hua E-mail:lai@mdl.ipc.pku.edu.cn

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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.

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）

Abstract: The three-dimensional quantitative structure-activity relationships of series of 1-aryl-1,4-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 rcv2 and the relation coefficient r2 for the model established by the study are 0.643 and 0.977, respectively, with the 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.

Key words: 3-acylhydrazinocarbonyl-4-pyridazinone, Promoting cucumber cotyledon root-formation, 3D-QSAR, CoMFA