Acta Phys. -Chim. Sin. ›› 1992, Vol. 8 ›› Issue (01): 39-44.doi: 10.3866/PKU.WHXB19920109

• ARTICLE • Previous Articles     Next Articles

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

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