高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (10): 1633.

• 论文 • 上一篇    下一篇

应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系(XI)──抗植物病毒病药物──胡椒醛肟醚基-4-喹唑啉的结构特征

李慧英, 王霞, 黄润秋, 马军安, 邱德文, 袁满雪, 赖城明   

  1. 1. 南开大学元素有机化学国家重点实验室, 天津 300071;
    2. 南开大学化学系, 天津
  • 收稿日期:1996-08-29 出版日期:1997-10-24 发布日期:1997-10-24
  • 通讯作者: 赖城明.
  • 作者简介:李慧英, 女, 30岁, 博士.
  • 基金资助:

    国家自然科学基金;国家教育委员会博士点基金;天津市二十一世纪青年科学基金

Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(XI)──The Structural Characteristics of Antiviral Compound──Piperonal-(4-Quinazolinyl)

LI Hui-Ying, WANG Xia, HUANG Run-Qiu, MA Jun-An, QIU De-Wen, YUAN Man-Xue, LAI Cheng-Ming   

  1. 1. National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin, 300071;
    2. Department of Chemistry, Nankai University, Tianjin, 300071
  • Received:1996-08-29 Online:1997-10-24 Published:1997-10-24

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摘要： 测定了标题化合物的晶体结构,它是由2个相似结构的化合物分子组成.晶体属单斜晶系,空间群为P21,晶胞参数:a=0.8431(3)nm,b=0.7297(1)nm,c=2.1880(7)nm,β=100.90(3)°,V=1.322(1)nm3,Z=2.应用分子力学程序MMX及逐步旋转单键法探讨了它的构型和其它可能的优势构象.还应用MNDO方法计算了电荷分布及CNDO/2方法计算了静电势.结果表明,在该化合物中存在3个明显的负电区域,此结构与活性密切相关.

关键词: 抗植物病毒病药物, 晶体结构, 构象, 静电势

Abstract: Synthesis and crystal structure of title molecule were reported here. The crystalconsists of two compounds with similar structure. The crystal is monoclinic, belonging tospace group P21, with unit cell parameter α=0. 8431 (3) um, b=0. 7297(1) um, c=2. 1880(7) um, β=100. 90(3)°, V=1. 322(1)nm3, Z=2. And we have reported the studyon some other possible conformations and the rotation barrier by molecular mechanicsMMX. We also used the UNDOto calculate the distribution of charges and the CNDO/2electrostatic potential curve was presented.

Key words: Antiviral compound, Crystal structure, Conformation, Electrostatic potential

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