物理化学学报 >> 1992, Vol. 8 >> Issue (01): 39-44.doi: 10.3866/PKU.WHXB19920109

研究论文 上一篇    下一篇

溶液小分子空间结构的NMR测定——Tranilast在丙酮溶液中的三维结构

吴冬辉; 沈联芳   

  1. 中国科学院武汉物理研究所波谱与原子分子物理开放实验室,武汉 430071
  • 收稿日期:1990-08-27 修回日期:1991-01-05 发布日期:1992-02-15
  • 通讯作者: 沈联芳

NMR Determination of Spatial Structure of Small Molecules in Solution——Elucidation of Three Dimensional Configuration of Tranilast in Acetone

Wu Dong-Hui; Shen Lian-Fang   

  1. Wuhan Institute of Physics, The Chinese Academy of Sciences, Wuhan 430071
  • Received:1990-08-27 Revised:1991-01-05 Published:1992-02-15
  • Contact: Shen Lian-Fang

摘要: 本文应用矩阵分析的方法对相敏NOESY二维谱的峰强度进行处理, 从使用较长混合期的实验中获得了较为精确的交叉驰豫速率率, 进而得到有相关峰的各对核之间的距离, 此方法适用于研究处于极端窄化运动条件下的小分子的三维空间结构。本文运用此方法研究了药物TRANILAST在丙酮溶液中的三维空间结构, 并用分子力学计算方法对实验结果进行了验证。

关键词: 三维空间结构, 核磁共振, 驰豫矩阵分析, 分子力学计算, Tranilast

Abstract: In this paper, the full relaxation matrix analysis method was applied for processing the peak intensity matrix of the phase sensitive NOESY spectrum for which a relati-vely long mixing time was used for the small molecules in the "extreme narrowing" condition. According to this method, the cross relaxation rates between nuclei were obtained by diagonalizing the 2D peak intensity matrix, then the inter-nuclear distances were calculated according to R_(ij) ∝τ_0·r_(ij)~(-6). This method was employed to investigate the structure of TRANILAST in acetone solution, and the results agree with the data from molecular mechanics calculation. Thus the molecular structure was determined and it was found that there is an internal hydrogen bond in the molecule.

Key words: Three dimensional configuration, NMR, Relaxation matrix analysis, Molecular mechanics calculation, Tranilast