用核磁共振和分子模型方法研究紫杉醇的溶液构象 |
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引用本文: | 黄鹤,梅兴国.用核磁共振和分子模型方法研究紫杉醇的溶液构象[J].中国药物化学杂志,1998,8(2):106-111. |
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作者姓名: | 黄鹤 梅兴国 |
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作者单位: | 中国科学院武汉物理与数学研究所波谱与原子分子国家重点实验室,华中理工大学生物医学工程系 |
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摘 要: | 通过高分辨NMR研究,对紫杉醇的整体结构进行了归属;结合NMR与分子模型方法计算出了紫杉醇的一组溶液构象,其结构偏差RMSD值在0.025左右,NOESY谱峰强度偏差R因子小于0.022,表现出很好的一致性,并与NMR实验结果相吻合,由此获得了紫杉醇分子的三维溶液构象。
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关 键 词: | 紫杉醇 核磁共振 分子模型 溶液构象 |
Studies on Solution Conformation of Taxol by Nuclear Magnetic Resonance and Molecular Modeling |
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Abstract: | In this paper one and two dimensional NMR results and the solution conformation of taxol are reported.All assignments for proton and carbon 13 have been gained based on a series of 2D NMR experiments,COSY,NOESY, 1H , 13 C HMQC and HMBC.Restraint molecular dynamics(r MD) program has been used for molecular modeling of a group of solution conformations.Since no X ray structural data on taxol is available,the solution conformation reported here could stimulate further studies on this highly functional substance. |
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Keywords: | taxol NMR molecular modeling solution conformation |
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