摘要
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.
出处
《海南师范大学学报(自然科学版)》
CAS
2013年第1期44-47,共4页
Journal of Hainan Normal University(Natural Science)
关键词
生物碱化合物
NMR
理论计算
Alkaloid compounds
NMR
theoretical calculation