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| 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
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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.
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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.
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Received: 06 January 2016
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