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摘要:
Isopimpinellin(C13H10O5),alternative name 5,8-dimethoxypsoralen,is one of the furocoumarin compounds.This traditional Chinese medicine extract has attracted a great deal of attention in recent years due to its pharmacological properties,especially its antifungal effect.The main purpose of this study was to study the molecular structure and chemical reactivity of isopimpinellin using the density functional theory method.To understand and interpret the reactivity of isopimpinellin,various chemical reactivity descriptors such as chemical potential(μ),electronegativity(χ),chemical hardness(η)and electrophilicity(ω)and local reactivity index condensed Fukui function(fi(r))have been calculated with five hybrid functionals PBE1PBE,MPW1PW91,B3LYP,X3LYP and B3PW91.These chemical reactivity descriptors indicate that the isopimpinellin molecule has a good antioxidant activity,which could be one of the reasons for its action as an effective antifungal drug.The condensed Fukui functions of isopimpinellin molecule provide a complete scheme of chemical reactivity of one molecule.
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篇名 A theoretical study on the molecular structure and chemical reactivity of traditional Chinese medicine extract isopimpinellin
来源期刊 亚洲传统医药 学科 化学
关键词 isopimpinellin FURANOCOUMARIN COMPOUND molecular structure chemical REACTIVITY density FUNCTIONAL theory
年,卷(期) 2020,(1) 所属期刊栏目
研究方向 页码范围 32-40
页数 9页 分类号 O62
字数 语种
DOI
五维指标
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研究主题发展历程
节点文献
isopimpinellin
FURANOCOUMARIN
COMPOUND
molecular
structure
chemical
REACTIVITY
density
FUNCTIONAL
theory
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研究分支
研究去脉
引文网络交叉学科
相关学者/机构
期刊影响力
亚洲传统医药
双月刊
1817-4337
沈阳市沈河区文化路103号20信箱
出版文献量(篇)
72
总下载数(次)
1
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