盐酸普罗托品异构体的理论与实验核磁共振研究
Theoretical and experimental NMR study of protopine hydrochloride isomers.
作者信息
Tousek Jaromír, Malináková Katerina, Dostál Jirí, Marek Radek
机构信息
Department of Theoretical and Physical Chemistry, Faculty of Science, Masaryk University, Kotlárská 2, CZ-611 37 Brno, Czech Republic.
出版信息
Magn Reson Chem. 2005 Jul;43(7):578-81. doi: 10.1002/mrc.1596.
The 1H and 13C NMR chemical shifts of cis- and trans-protopinium salts were measured and calculated. The calculations of the chemical shifts consisted of conformational analysis, geometry optimization (RHF/6-31G** method) and shielding constants calculations (B3LYP/6-31G** method). Based on the results of the quantum chemical calculations, two sets of experimental chemical shifts were assigned to the particular isomers. According to the experimental results, the trans-isomer is more stable and its population is approximately 68%.
测定并计算了顺式和反式原小檗碱盐的¹H和¹³C NMR化学位移。化学位移的计算包括构象分析、几何优化（RHF/6-31G方法）和屏蔽常数计算（B3LYP/6-31G方法）。基于量子化学计算结果，将两组实验化学位移指定给特定的异构体。根据实验结果，反式异构体更稳定，其含量约为68%。
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