化学学报 ›› 1994, Vol. 52 ›› Issue (3): 234-242. 上一篇    下一篇

研究论文

2D-NMR测定人参皂苷Rb~1溶液中的三维空间结构

杨延武;何炳林;王国玺;许肖龙;王德华;钱保功   

  1. 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
  • 发布日期:1994-03-15

Determination of three dimensional structure of ginsenoside Rb~1 in solution by two dimensional magnetic resonance spectroscopy

YANG YANWU;HE BINGLIN;WANG GUOXI;XU XIAOLONG;WANG DEHUA;QIAN BAOGONG   

  • Published:1994-03-15

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。

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

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.

Key words: COMPUTER APPLICATIONS, COUPLING CONSTANT, CHEMICAL SHIFT, 2D NMR SPECTROMETRY

中图分类号: