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Theoretical Study on 5-hydroxy-7,4′-dimethoxyflavanone
Li Mingjing,Zhang Jinglai,Zhao Dongbao,Liu Xiuhua*,Wang Hanqing
Author NameAffiliationE-mail
Li Mingjing Chemistry and Chemical Engineering College of Henan University, Kaifeng 475001  
Zhang Jinglai Chemistry and Chemical Engineering College of Henan University, Kaifeng 475001  
Zhao Dongbao Chemistry and Chemical Engineering College of Henan University, Kaifeng 475001  
Liu Xiuhua* Chemistry and Chemical Engineering College of Henan University, Kaifeng 475001 liuxiuhua@henu.edu.cn 
Wang Hanqing 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,张敬来,赵东保,刘绣华*,汪汉卿
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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