| IR spectrum and normal mode analysis of the antiAlzheimer''''s disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation |
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| 引用本文： | 朱维良,顾健德,蒋华良,陈建忠,刘东祥,林茂伟,陈凯先,嵇汝运,曹阳. IR spectrum and normal mode analysis of the antiAlzheimer''''s disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation[J]. 中国科学B辑(英文版), 1998, 0(6) |
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| 作者姓名： | 朱维良 顾健德 蒋华良 陈建忠 刘东祥 林茂伟 陈凯先 嵇汝运 曹阳 |
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| 作者单位： | ZHU Weiliang，GU Jiande，JIANG Hualiang，CHEN Jianzhong，LIU Dongxiang，LIN Maowei，CHEN Kaixian，JI Ruyun (State Key Laboratory of Drug Research，Shanghai Institute of Materia Medica，Shanghai 200031，China |
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| 基金项目： | Projectsupportedbythe“86 3”HighTechnologyProgramofChina (No .86 3 10 3 0 4 0 1)andtheNationalNaturalScienceFoundationofChina (GrantNo .2 940 30 2 7) |
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| 摘 要： | ＨｕｐｅｒｚｉｎｅＡ(ＨｕｐＡ),ａｎａｌｋａｌｏｉｄｉｓｏｌａｔｅｄｆｒｏｍＣｈｉｎｅｓｅｈｅｒｂＨｕｐｅｒｚｉａｓｅｒｒａｔａＴｈｕｎｂ[1],ｉｓａｐｏｔｅｎｔｒｅｖｅｒｓｉｂｌｅａｃｅｔｙｌｃｈｏｌｉｎｅｓｔｅｒａｓｅ(ＡＣｈＥ)ｉｎｈｉｂｉｔｏｒ[2]ｗｉｔｈｈｉｇｈｅｆｆｉｃａｃｙａｎｄｌｏｗｔｏｘｉｃｉｔｙ(ｆｉｇ.1).Ａｃｅｔｙｌｃｈｏｌｉｎｅ(ＡＣｈ)ｉｓａｃｈｅｍｉｃａｌｓｕｂｓｔａｎｃｅ,ｗｈｉｃｈｃａｎｔｒａｎｓｍｉｔｔｈｅｓｉｇｎａｌｏｆｎｅｒｖｅｉｍｐｕｌｓｅ.Ｔｈｅｒｅａｒｅｍａｎｙ…
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IR spectrum and normal mode analysis of the antiAlzheimer''''s disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation |
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| ZHU Weiliang,GU Jiande,JIANG Hualiang,CHEN Jianzhong,LIU Dongxiang,LIN Maowei,CHEN Kaixian,JI Ruyun. IR spectrum and normal mode analysis of the antiAlzheimer''''s disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation[J]. Science in China(Chemistry), 1998, 0(6) |
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| Authors: | ZHU Weiliang GU Jiande JIANG Hualiang CHEN Jianzhong LIU Dongxiang LIN Maowei CHEN Kaixian JI Ruyun |
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| Abstract: | Quantum chemistry density-functional theory (DFT)B3LYP method with 6-31G+* basis set has been empolyed to study the electronic structure and IR spectrum of Huperzine A. The calculation result showed that the characteristic of the predicted IR bands was in general consistent with the experimental spectrum. 45 vibration modes were assigned clearly from the total of 102 vibration bands. The strongest IR-intensive band corresponds to the stretching vibration of the C O bond of the pyridone ring, and the highest frequency band belongs to the pyridone N H stretch. The investigation showed that the obvious differences between the calculated bands and the experimental spectrum existed at the bands involving the hydrogen atoms of amino and pyridone amide groups, which could form intermolecular hydrogen bond with other Huperzine A in the crystal structure. The hydrogen bonds can not only affect the orientation of these hydrogen atoms, but also can affect the force property of the chemical bond, which can change the vibrational frequencies. |
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| Keywords: | Huperzine A IR spectrum quantum chemistry density-functional theory (DFT). |
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