6α和6β-羟基雄酮的电子光谱和核磁共振谱的理论研究

Theoretical Study on Electronic Spectra and NMR of 6α and 6β-Hydroxy-androsterone

在B3LYP/6-31G(d)水平下,优化6α和6β-羟基雄酮的几何构型.用TD-B3LYP/6-31G(d)方法,计算它们的电子吸收光谱;采用规范不变原子轨道GIAO法,计算它们的1H-NMR和13C-NMR化学位移值.结果表明,6β-羟基雄酮比6α-羟基雄酮稳定;6α-羟基雄酮的最长吸收波长比6β-羟基雄酮的要长;6α和6β-羟基雄酮的部分原子的NMR值具有明显差别.

The geometries of 6α-hydroxy-androsterone(6α) and 6β-hydroxy-androsterone(6β) were optimized at the B3LYP/6-31G(d) level. The electronic absorption spectra were obtained by TD-B3LYP/6-31G(d) method. With the GIAO (gauge-independent atomic orbital) method, the  1H-NMR and  13C-NMR were also calculated theoretically. It reveals that 6β is more stable than 6α; the longest absorption wavelength of 6α is longer than that of 6β; the NMR values of some atoms of 6α and 6β are different from each other.