Comparision of the structures and properties of four kinds of lignans in Schisandra Chinensis (Turcz.) Baill
JIN Lisi1, WENG Jinyue1, ZHENG Jingsheng2, WANG Chaojie3
1.Dingli Clinical Institute of Wenzhou Medical University, Wenzhou Central Hospital, Wenzhou, 325000; 2.Wenzhou Hospital of Traditional Chinese Medicine, Wenzhou, 325000; 3.School of Pharmacy, Wenzhou Medical University, Wenzhou, 325035
JIN Lisi,WENG Jinyue,ZHENG Jingsheng, et al. Comparision of the structures and properties of four kinds of lignans in Schisandra Chinensis (Turcz.) Baill[J]. JOURNAL OF WEZHOU MEDICAL UNIVERSITY, 2017, 47(1): 42-46.
Abstract：Objective: To analyze the structures and spectral difference of four kinds of lignans in Schisandra Chinensis (Turcz.) Baill. through theoretical calculation. Methods: The geometrical structure, ultraviolet-visible spectrum, infrared vibrational spectrum and electronic structure of four kinds of lignans in Schisandra Chinensis were studied at the level of DFT/B3LYP/6-31+G** in gas phase and methanol, the solvent effects were considered by polarizable continuum model (PCM). Results: The optimized geometrical structure parameters of the lignans were close to each other in gas phase and in methanol. The calculated UV-Vis spectral characteristic peaks were similar to each other but Schisantherin A was higher than the other three. To the IR vibrational spectra, the peak strength increased in methanol. All lignans were polar molecules, and only the LUMO of Schisantherin A located at benzoyl group. All computed data were agreed well with available reported data. Conclusion: The results of deep understanding of the structure and properties of four kinds of lignans in Schisandra Chinensis (Turcz.) Baill. have certain scientific significance.
