| 2D-NMR测定人参皂苷Rb~1溶液中的三维空间结构 |
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| 引用本文： | 杨延武,何炳林,王国玺,许肖龙,王德华,钱保功.2D-NMR测定人参皂苷Rb~1溶液中的三维空间结构[J].化学学报,1994,52(3):234-242. |
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| 作者姓名： | 杨延武 何炳林 王国玺 许肖龙 王德华 钱保功 |
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| 作者单位： | 南开大学高分子化学研究所;中国科学院武汉物理研究所;中国科学院波谱与原子分子物理国家重点实验 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 本文用一维和二维NMR归属了人参皂苷Rb~1的质子化学位移, 测定了质子偶合常数, 并用相敏NOESY谱测定了分子中质子间的距离。以所测定的化学位移, 偶合常数和质子间距等NMR结构参数为初始数据, 用自编和改进的分子结构计算程序计算出人参皂苷Rb~1在溶液中的三维空间结构。
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| 关 键 词： | 计算机应用 耦合常数 化学位移 二维核磁共振谱法 人参皂苷 三维空间结构 |
Determination of three dimensional structure of ginsenoside Rb~1 in solution by two dimensional magnetic resonance spectroscopy |
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| YANG YANWU,HE BINGLIN,WANG GUOXI,XU XIAOLONG,WANG DEHUA,QIAN BAOGONG.Determination of three dimensional structure of ginsenoside Rb~1 in solution by two dimensional magnetic resonance spectroscopy[J].Acta Chimica Sinica,1994,52(3):234-242. |
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| Authors: | YANG YANWU HE BINGLIN WANG GUOXI XU XIAOLONG WANG DEHUA QIAN BAOGONG |
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| Abstract: | The chem. shifts of ginsenoside-Rb1 were completely assigned by homonuclear correlation spectroscopy, single and double homonuclear RELAY spectroscopy, and the coupling constants were measured by 2D J-resolved spectroscopy and 1D resoln.-enhanced spectrum. The inter-proton distances were calculated by phase sensitive NOESY spectrum. Using the structural parameters measured by NMR methods as initial input data, the three dimensional structure of ginsenoside-Rb1 in solution was calculated by combination of WUPH method with mol. mechanics. |
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| Keywords: | COMPUTER APPLICATIONS COUPLING CONSTANT CHEMICAL SHIFT 2D NMR SPECTROMETRY |
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