【摘要】 利用核磁共振技术和理论计算,探索了定性、定量研究分子间相互作用的方法。以水杨酸与甲基β-环糊精(M-β-CD)为实验对象,用扩散排序核磁共振(DOSY)和NOE技术表征了水杨酸在M-β-CD中的包合物,以定量氢谱(1H-NMR)测定了包合物中水杨酸的含量,并与紫外法进行了比较。以水杨酸、苯与M-β-CD为研究对象,定性定量考察了水杨酸与苯在M-β-CD中的包合竞争现象,并通过对水杨酸、苯与M-β-CD的结合能的理论计算分析了该竞争。本文为研究分子间相互作用,尤其是药物与大分子之间的相互作用提供了一个简便、快速、有效的方法。更多还原

【Abstract】 Interactions between salicylic acid and methyl-β-cyclodextrin (M-β-CD) were studied with NMR techniques including 2D diffusion ordered Nb MR spectroscopy (DOSY) and nuclear overhauser effect spectroscopy (NOE). Quantitative 1H NMR was used for quantification of salicylic acid in M-β-CD solution, and further compared with those obtained from the conventional UV method. And also an inclusion competition between salicylic acid and benzene in M-β-CD solution was qualitatively and quantitatively monitored, which was further interpreted by a theoretical calculation of coordination energy. The described NMR-based method will be a simple and useful tool for the qualification and quantification of molecular interactions, especially for drug and big molecules.更多还原