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《Chemical Research and Application》 2006-10
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Theoretical study on the structures and properties of quercetin and its isomers

SHI Hui-xia,JIANG Gang~*,GAO Tao,ZHU Zheng-he(1.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China)  
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.
【CateGory Index】: R284
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