| 几种异黄酮衍生物的核磁共振谱理论研究 |
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| 引用本文： | 刘珊,廖显威,邓嘉莉,梁晓琴.几种异黄酮衍生物的核磁共振谱理论研究[J].四川师范大学学报(自然科学版),2006,29(1):106-110. |
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| 作者姓名： | 刘珊 廖显威 邓嘉莉 梁晓琴 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,四川,成都,610066 |
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| 摘 要： | 在B3LYP／6-31G＊＊水平下优化了8种B环间位取代异黄酮衍生物的几何构型，在振动分析中，均未出现虚频率，在B3LYP／6．311G＊＊的水平下计算了该类化合物的核磁共振谱，研究结果表明：其中前4种分子均有氢键形成，因此整个分子形成了一个四环的交叉共轭体系，进一步讨论了取代基引入之后对C和H的化学位移的影响．
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| 关 键 词： | B环间位取代异黄酮衍生物 核磁共振谱 化学位移 |
| 文章编号： | 1001-8395（2006）01-0106-05 |
| 收稿时间： | 2005-05-25 |
| 修稿时间： | 2005年5月25日 |
Theoretical Study of Nuclear Resonance of Several Kinds of Isoflavone Derivatives |
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| LIU Shan,LIAO Xian-wei,DENG Jia-li,LIANG Xiao-qin.Theoretical Study of Nuclear Resonance of Several Kinds of Isoflavone Derivatives[J].Journal of Sichuan Normal University(Natural Science),2006,29(1):106-110. |
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| Authors: | LIU Shan LIAO Xian-wei DENG Jia-li LIANG Xiao-qin |
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| Abstract: | Eight kinds of isoflavone derivatives with meta-substituent on B ring have been optimized at the B3LYP/6-31G** level.There is no imaginary frequency in vibrational analysis.At B3LYP/6-311G** level and by GIAO method,NMR spectra of these compounds have been studied.The results show that the intramolecular hydrogen bonding forms in each of the first four compounds.Thus the isoflavone derivative forms a four-ring cross conjugated system.The inducement of the substituents also has the influence on the chemical shifts of carbons and hydrogens. |
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| Keywords: | Isoflavone derivatives with meta-substituent on B ring Nuclear magnetic resonance spectra Chemical shift |
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