3 ,5-二甲基金刚胺盐酸盐的NMR研究(英文)

An NMR Study on 3, 5-Dimethyladamantanamine Hydrochloride Salt

NMR核磁共振谱显示3，5-二甲基金刚胺盐酸盐是一个刚性结构，但其分子结构包含2个非对映体的立体构型形式．我们通过利用DEPT，^1H-^1H COSY，HSQC和HMBC等技术所测得的二维谱图数据对NMR数据进行了完整的归属分析，其中^13C NMR谱图显示在δ=29～54ppm之间的十组峰表示所有碳的共振，而且由于不同的分子构象导致在坞CNMR谱中有3个不同的季碳峰和^1H NMR中的2个不同的甲基峰．由于H5的叔碳H原子与邻近CH2的平面二面夹角均约为600，致使耦合常数极其小，波谱仪难以分辨它们从而使^1H NMR峰为单重峰．

^1H and ^13C NMR spectroscopy was used to study the structure and configuration of 3, 5-dimethyladamantanamine hydrochloride salt. Complete NMR assignments were made using DEPT, ^1H-^1H COSY, HSQC and HMBC techniques. The NMR data indicated that the compound has a rigid structure and is comprised of two diastereomeric forms. There are ten peaks in the ^13 C NMR spectrum of the compound within the region 8c 29～54 ppm. Because the compound has tWO different molecular configurations, there exist three peaks of quaternary carbons in the ^13 C NMR spectrum and two peaks of methyl groups in the ^1 H NMR spectrum. The two plane angles between the tertiary proton H5 and three adjacent CH2 are near 60°, resulting in very small coupling constants among these protons. Consequently, the resonance of these protons can not be resolved and presents as a singlet in the ^1H spectrum.