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药物、天然化合物的药效、生理活性与它在溶液状态的分子构型、构象紧密相关.核磁共振方法是研究分子在溶液中的构型、构象的有力工具.将核磁共振与计算机相结合得到分子结构图形及一系列精细结构数据,为研究天然药物、有机化合物的构效关系提供了可靠方法. 核磁共振分子图形法,其原理为首先从核磁共振实验得到反映分子几何状态的参数一质子偶合常数与质子对间距,通过输入计算机叠代修正,得到反映分子在溶液中状态的三维结构,并用计算机绘制出分子三维立体结构图(图1).
The pharmacodynamics and physiological activities of drugs and natural compounds are closely related to their molecular configuration and conformation in solution state.The NMR method is a powerful tool to study the conformation and conformation of molecules in solution.The combination of NMR and computer Molecular structure and a series of fine structure data provide a reliable method for studying the structure-activity relationship of natural drugs and organic compounds.MR NMR molecular graphics method, the principle of which is first from the NMR experiments to get the parameters of the molecular geometry of a proton Coupling constant and proton pair spacing, through the input computer iterative correction, to get the state of the molecule in solution in the three-dimensional structure, and the computer to draw a three-dimensional molecular structure diagram (Figure 1).