三种生物碱类化合物NMR性质的理论研究

Theoretical Research on the NMR Properties of Three Alkaloid Compounds

在优化三种生物碱类化合物的结构基础上,计算了它们的1H和13C的各向同性和各向异性化学位移,通过分析这些化学位移得到了该类型分子的化学位移与结构的关系规律,这些经验性的规律有助于实验上对生物碱的1H-NMR或13H-NMR的分析和解谱.

In the present paper, the 1H and 13C isotropic and anisotropy chemical shifts of three alkaloid compounds are calculated on the basis of their optimized geometrical structures. Some rules on the relationship between chemical shifts and structures are obtained from analyzing the chemical shifts. These rules are helpful for the analyzing of IH-NMR and 13C-NMR of alkaloid compounds.