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Theoretical Study on 5-hydroxy-7,4′-dimethoxyflavanone
Li Mingjing1, Zhang Jinglai1, Zhao Dongbao1, Liu Xiuhua*1, Wang Hanqing2
1.Chemistry and Chemical Engineering College of Henan University, Kaifeng 475001;2.Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000
Abstract:
Geometries of 5-hydroxy-7, 4′-dimethoxyflavanone abtained from Artemisia Ordosica Kraschen were calculated theoretically by both ab initio (Hartree-Fock) and density functional theory(B3LYP). The 1H and 13C-NMR of the compounds were also calculated using the GIAO (gauge-independent atomic orbital)method. Statistical error analysis for the theoretically predicted δH and δC values versus those experimentally observed for the compounds was discussed. The results show that the atom H at C(2) is β-H, so the absolute configuration of the compound is the S conformer.
Key words:  5-hydroxy-7,4′-dimethoxyflavanone, Artemisia Ordosica Kraschen, 1H and 13C NMR, Absolute configuration, ab initio and density functional theory(B3LYP)
FundProject:
5-羟基-7,4′-二甲氧基二氢黄酮分子结构的理论计算研究
李明静1, 张敬来1, 赵东保1, 刘绣华*1, 汪汉卿2
1.河南大学化学化工学院,开封,475001;2.中国科学院兰州化学物理研究所,兰州,730000
摘要:
分别应用Hartree-Fock从头算方法和B3LYP密度泛函方法从黑沙蒿中分离得到的5-羟基-7,4′-二甲氧基二氢黄酮分子的几何构型进行优化,并采用规范不变原子轨道GIAO法,进行核磁共振化学位移计算,得到其两种构型的结构参数和NMR化学位移值,并对理论计算值与实验值的误差进行了统计分析.由计算结果推测该化合物分子结构中C(2)上的H在β位,即C(2)的绝对构型为S 型.
关键词:  5-羟基-7,4′-二甲氧基二氢黄酮  黑沙蒿  绝对构型  化学位移  从头算方法和B3LYP密度泛函法
DOI:10.1088/1674-0068/18/6/918-930
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