| 槲皮素及其异构体分子的结构性质研究 |
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| 引用本文： | 石慧霞,蒋刚,高涛,朱正和.槲皮素及其异构体分子的结构性质研究[J].化学研究与应用,2006,18(10):1204-1208. |
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| 作者姓名： | 石慧霞 蒋刚 高涛 朱正和 |
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| 作者单位： | 四川大学原子与分子物理研究所,四川,成都,610065 |
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| 摘 要： | 槲皮素是一类有着重要药理活性的黄酮类化合物。本文在B3LYP/6-31G**水平上对槲皮素及其14种异构体进行了几何优化,得到各种异构体的结构与性质。由电荷布居数分析出B环是此类多羟基化合物的活性部分,3位-OH的存在抑制了A、C环的活性。同时,表明此类化合物中必有分子内氢键形成。并给出了最稳构型、槲皮素和标准结构三类分子的振动光谱。探讨了它们的构效关系。
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| 关 键 词： | 异构体 最稳构型 槲皮素 标准模式 |
| 文章编号： | 1004-1656（2006）10-1204-05 |
| 收稿时间： | 2006-06-18 |
| 修稿时间： | 2006-09-10 |
Theoretical study on the structures and properties of quercetin and its isomers |
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| SHI Hui-xia,JIANG Gang,GAO Tao,ZHU Zheng-he.Theoretical study on the structures and properties of quercetin and its isomers[J].Chemical Research and Application,2006,18(10):1204-1208. |
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| Authors: | SHI Hui-xia JIANG Gang GAO Tao ZHU Zheng-he |
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| Institution: | 1. Institute of Atomic and Molecular Physics ,Sichuan University,Chengdu 610065 ,China |
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| Abstract: | Quercetin is a kind of flavonoids owned many pharmacologic active.In this work,We optimized forms of quercetin isomers at the B3LYP/6-31G** level,gained teh most stability comfiguration and some important property.We analyzed out the B ring is the active group of quercetin isomers.The 3-hydroxy restrained the activity of(A C)rings.Some property showed there is intermolecular hydrogen formed in this compound.At the same time,we obtained calculated IR for the steadiest comfiguration,quercetin and the criteria models.Accordingly,discussed the structure-activity relationship of quercetin. |
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| Keywords: | isomers the steadiest cmfiguration quercetin the criteria models |
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