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。
In this paper,the full relaxation matrix analysis method was applied for processingthe 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 wereobtained by diagonalizing the 2D peak intensity matrix,then the inter-nuclear distanceswere calculated according to R_(ij) ∝τ_0·r_(ij)^(-6). This method was employed to investigatethe structure of TRANILAST in acetone solution, and the results agree with the datafrom molecular mechanics calculation.Thus the molecular structure was determined andit was found that there is an internal hydrogen bond in the molecule.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1992年第1期39-44,共6页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
TRANILAST
三维结构
丙酮
NMR
Three dimensional configuration
NMR
relaxation matrix analysis
molecular mechanics calculation
TRANILAST
