Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods

	Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods
	Xiao WL 1; Lei C 1; Ren J 1; Liao TG 1; Pu JX[1]1; Pittman CU 2; Lu Y 3; Zheng YT 4; Zhu HJ[]1; Sun HD[]1; hjzhu@mail.kib.ac.cn
	2008
发表期刊	CHEMISTRY-A EUROPEAN JOURNAL
ISSN	0947-6539
卷号	14 期号:36 页码:11584-11592
合作性质	其它
摘要	Rubrifloradilactone C (4), a novel bioactive nortriterpenoid, along with four other nortriterpenoids (1-3, 5) were isolated from Schisandra rubriflora. The structure of 4 was determined by extensive NMR spectral analysis, computational evidence by using the GIAO method at the B3LYP/6-311 + + G(2d,p)//B3LYP/6-31G(d) levels, and X-ray analysis. DFT at the B3LYP/6-311 + G(d,p) level was selected to clarify the key mechanistic steps in the formation of 1 and 4 through transition-state (TS) investigations. The effect of enzymes oil the TS barriers was considered by using the polarized Continuum model. Other possible products based on the new mechanism were predicted.
关键词	Biogenetic Pathway Biological Activity Density Functional Calculations Nortriterpenoids X-ray Absorption Spectroscopy
资助者	This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and ; This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and ; This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and ; This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and
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收录类别	SCI
语种	英语
资助者	This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and ; This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and ; This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and ; This work was supported by grants from Xibuzhiguang Project from CAS to W-L. Xiao and Cooperation Fund of CAS (YZ-06-01), the National Natural Science Foundation of China (30770235), the Yong Academic and
文献类型	期刊论文
条目标识符	http://ir.kiz.ac.cn/handle/152453/4611
专题	科研部门_分子免疫药理学（郑永唐）科研部门_动物模型与人类重大疾病机理重点实验室
通讯作者	hjzhu@mail.kib.ac.cn
作者单位	1.State Key Laboratory of Phytochemistry and Plant Resources in West China Kunming Institute of Botany, Chinese Academy of Sciences Heilongtan, Kunming 650204, Yunnan (China) 2.Department of Chemistry, Mississippi State University Mississippi State, 39762, MS (USA) 3.Institute of Materia Medica Chinese Academy of Medical Sciences Beijing 100050 (China) 4.Key Laboratory of Animal Models and Human Disease Mechanisms and Laboratory of Molecular Immunopharmacology Kunming Institute of Zoology, Chinese Academy of Sciences Kunming 650223, Yunnan (China)
推荐引用方式 GB/T 7714	Xiao WL,Lei C,Ren J,et al. Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods[J]. CHEMISTRY-A EUROPEAN JOURNAL,2008,14(36):11584-11592.
APA	Xiao WL.,Lei C.,Ren J.,Liao TG.,Pu JX[1].,...&hjzhu@mail.kib.ac.cn.(2008).Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods.CHEMISTRY-A EUROPEAN JOURNAL,14(36),11584-11592.
MLA	Xiao WL,et al."Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods".CHEMISTRY-A EUROPEAN JOURNAL 14.36(2008):11584-11592.

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