| 2-（2，6-二氟苯基）-3-（6-溴-2-吡啶基）-4噻唑酮的电子结构及构效关系研究 |
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| 引用本文： | 刘志国.2-（2，6-二氟苯基）-3-（6-溴-2-吡啶基）-4噻唑酮的电子结构及构效关系研究[J].株洲师范高等专科学校学报,2004,9(2):10-12,20. |
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| 作者姓名： | 刘志国 |
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| 作者单位： | 株洲师范高等专科学校化学化工系 湖南株洲412007 |
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| 摘 要： | 应用AM1方法，对2-(2，6-二氟苯基)-3-(6-溴-2-吡啶基)-4噻唑酮进行了量子化学计算，得到该分子的空间构型和电子结构的信息，据此推测出它的活性部位，并探讨其结构一活性关系．结果表明该分子的稳定构型呈蝴蝶状，噻唑酮环上的3位N、5位C和吡啶环的4位C等原子很可能是该分子与RT酶作用的活性位点．
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| 关 键 词： | 2-（2，6-二氟苯基）-3-（6-溴-2-吡啶基）-4噻唑酮 电子结构 AMI 构效关系 |
| 文章编号： | 1009-1432(2004)02-0010-04 |
A Study on Electronic Structure and Structure -Activity Relationship of 2-(2,6-Difluoro -Phenyl)-3-(6-Bromo -Pyridin-2-yl)-Thiazolidin-4-one |
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| LIU Zhi-guo.A Study on Electronic Structure and Structure -Activity Relationship of 2-(2,6-Difluoro -Phenyl)-3-(6-Bromo -Pyridin-2-yl)-Thiazolidin-4-one[J].Journal of Zhuzhou Teachers College,2004,9(2):10-12,20. |
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| Authors: | LIU Zhi-guo |
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| Abstract: | The AM1 calculation was undertaken for 2-(2,6-difluoro-phenyl)-3-(6-Bromo-pyridin-2-yl)-thiazolidin-4-one and the information of conformation and electonic structures was obtained.Their active sites were determined and their structure-activity relationship was discussed.It was found that the stabilized conformation of DFPBPTZO is a "butterfly-like"shape and the atoms such as 3-position nitrogen atom and 5-position carbon atom of the thiazolidin-4-one and ,4-position carbon atom of the pyridine are possible reacting sites between DFPBPTZOand RT. |
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| Keywords: | DFPBPTZO electronic structure AM1 structure-activity relationship |
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