| 棉酚金刚烷胺Schiff碱的合成、光谱分析及PM6半经典计算 |
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| 引用本文： | 杨健,李龙龙,陈刚,景振华. 棉酚金刚烷胺Schiff碱的合成、光谱分析及PM6半经典计算[J]. 广东药学院学报, 2010, 26(4): 358-361. DOI: 10.3969/j.issn.1006-8783.2010.04.009 |
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| 作者姓名： | 杨健 李龙龙 陈刚 景振华 |
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| 作者单位： | 1. 武汉大学人民医院,药学部,湖北武汉,430060
2. 武汉大学,药学院,湖北,武汉,430070 |
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| 摘 要： | 目的解析棉酚金刚烷胺Schiff碱的结构。方法制备棉酚金刚烷胺Schiff碱,并采用红外光谱,二维核磁波谱技术和PM6半经典计算方法对其结构进行分析。结果光谱分析表明棉酚金刚烷胺Schiff碱具有烯胺-烯胺结构特征并归属了所有的碳原子和氢质子的化学位移;PM6研究表明棉酚金刚烷胺Schiff碱的烯胺-烯胺和亚胺-亚胺构型的生成热分别为-1160.00kJ.mol^-1和-1008.319kJ.moL^-1,其烯胺-烯胺构型在能量上更有利。结论棉酚金刚烷胺Schiff碱以烯胺-烯胺形式存在,分子内氢键的存在使烯胺-烯胺结构更稳定。
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| 关 键 词： | 棉酚 金刚烷胺 Schiff碱 光谱分析 PM6半经典计算 |
Synthesis,spectroscopic analysis and PM6 studies of a new Schiff base derived from gossypol and adamantanine |
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| YANG Jian,LI Long-long,CHEN Gang,JING Zhen-hua. Synthesis,spectroscopic analysis and PM6 studies of a new Schiff base derived from gossypol and adamantanine[J]. Academic Journal of Guangdong College of Pharmacy, 2010, 26(4): 358-361. DOI: 10.3969/j.issn.1006-8783.2010.04.009 |
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| Authors: | YANG Jian LI Long-long CHEN Gang JING Zhen-hua |
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| Affiliation: | 1.Department of Pharmacy,Renmin Hospital of Wuhan University,Wuhan,Hubei 430060,China; 2.College of Pharmacy,Wuhan University,Wuhan,Hubei 430070,China) |
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| Abstract: | Objective To investigate the tautomeric form of the Schiff base of gossypol with adamantanine. Methods The Schiff base of gossypol with adamantanine was synthesized and identified by FT-IR,2D-NMR Spectroscopy and the PM6 semi classical calculation.Results The 1H and 13CNMR signals of the new Schiffbase were assigned.The calculated formation heat for N-enamine-N-enamine and N-imine-N-imine tautomeric forms are-1 160.00 kJ·moL-1and-1 008.319 kJ·moL-1 respectively,indicating that the former tautomer is more stable. Conclusion The Schiff base of gossypol with adamantanine exists in enamine-enamine tautomeric form,which was stabilized by the intramolecular hydrogen bonds. |
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| Keywords: | gossypol adamantanine Schiff base spectroscopic analysis PM6 calculation |
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