【摘要】 用紫外-可见(UV-Vis)吸收光谱和~1H核磁共振(NMR)谱研究了茶多酚类衍生物表没食子儿茶素没食子酸酯(EGCG)与Zn(II)离子的相互作用,并用密度泛函理论(DFT)计算了EGCG与Zn(II)离子络合前后的空间结构及其紫外和核磁共振谱.实验与理论研究结果表明:EGCG主要构象是其芳香B环以e键(平伏键)及芳香D环以a键(直立键)形式共同与C环链接.EGCG通过其芳香D环上酚羟基与Zn(II)离子相互作用,生成稳定的Zn(II)与EGCG摩尔比为1:1的Zn(II)-EGCG四面体络合物.更多还原

【Abstract】 The interaction between the tea polyphenols derivative(-)-epigallocatechin-3-gallate(EGCG) and Zn(Ⅱ) was investigated by ultraviolet visible(UV-Vis) spectroscopy and liquid-state ~1H nuclear magnetic resonance(NMR).In addition,density functional theory(DFT)-based UV and chemical shifts were calculated to view insight into the complex structure and property.The main conformer of EGCG is an aromatic B-ring in an e-bond(equatorial bond) and an aromatic D-ring in an a-bond(axial bond) and these are linked to the C-ring.In addition,the Zn(Ⅱ) ion can coordinate with the phenolic hydroxyl groups in the D-ring and form a steady tetrahedral Zn(Ⅱ)-EGCG complex in a 1:1 molar ratio.更多还原