Absolute Configuration Determination for Natural Products (II)-Absolute Configuration Determination for Alkaloids by Comparing Computed Optical Rotations, C-13 NMR and H-1 NMR with the Experimental Results

作者：Hu Dongbao; Zhou Beidou^*

来源：Chemical Journal of Chinese Universities, 2016, 37(11): 1993-1998.

DOI：10.7503/cjcu20160228

• Natural product
• Alkaloid
• Density functional theory
• Optical rotation
• Absolute configuration

In order to study the absolute configuration of natural product, some compounds of undetermined absolute configuration were screened, the optical rotation (OR), C-13 NMR and H-1 NMR data were gotten by density functional theory (DFT) at different computational levels. The computational results matched the experimental results well. The results show that the PCM solvent model could improve the accuracy of computed optical rotation for the rigid alkaloid molecules but not be applicable to flexible ones. Therefore, the chirality centers of these alkaloids were determined.

• 出版日期2016-11-10
• 单位玉溪师范学院; 莆田学院