荷叶中黄酮类化合物的缓蚀性理论研究

Theory Study about Inhibition of Flavonoids in Lotus Leaf

用DFT中的B3LYP方法,在3-21G和6-311G水平上,研究荷叶黄酮类分子的分子结构及电子结构,并用Fukui指数分析活性。综合结论:槲皮素3-O-D-吡喃木糖基(1→2)-β-D-吡喃半乳糖苷、异鼠李素、槲皮素-3-丙酯、紫云英苷、山奈酚和异鼠李素-3-O-β-D-葡萄糖苷与金属吸附作用较强。Fukui指数表明:分子的亲核进攻和亲电进攻点主要位于羰基氧原子和与独立苯环连接的羟基氧原子上。

With Density Functional Theory（DFT） B3LYP method,at 3-21G and 6-311G level,the molecular structure and electronic structure of the flavonoids in lotus leaf were studied and active sites with the Fukui index were analyzed.The general results showed that Quercetin 3-OD-xylopyranosyl（1→2）-β-D-pyran-galactosidase,isorhamnetin,quercetin-3-propyl astragalin,Kaempferol and isorhamnetin-3-O-β-D-glucoside had geater adsorption capacity with metal.Fukui index analysis showed that the molecular nucleophilic attack and electrophilic attack point were main on the carbonyl oxygen atom and the independent hydroxyl oxygen atom which connected with the benzene ring.