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

doi:10.1002/chem.200801092

	Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods
	Xiao, Wei-Lie 1; Lei, Chun 1; Ren, Jie 1; Liao, Tou-Gen 1; Pu, Jian-Xin1 ; Pittman, Charles U., Jr.2; Lu, Yang 3; Zheng, Yong-Tang 4,5; Zhu, Hua-Jie 1; Sun, Han-Dong1
	2008
发表期刊	CHEMISTRY-A EUROPEAN JOURNAL
ISSN	0947-6539
卷号	14 期号:36 页码:11584-11592
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
学科领域	Chemistry ; Multidisciplinary
DOI	10.1002/chem.200801092
收录类别	SCI ; IC
语种	英语
WOS记录号	WOS:000262002900036
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/1757
专题	植物化学与西部植物资源持续利用国家重点实验室
作者单位	1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Yunnan, Peoples R China 2.Mississippi State Univ, Dept Chem, Mississippi State, MS 39762 USA 3.Chinese Acad Med Sci, Inst Mat Med, Beijing 100050, Peoples R China 4.Chinese Acad Sci, Kunming Inst Zool, Key Lab Anim Models & Human Dis Mech, Kunming 650223, Yunnan, Peoples R China 5.Chinese Acad Sci, Kunming Inst Zool, Lab Mol Immunopharmacol, Kunming 650223, Yunnan, Peoples R China
推荐引用方式 GB/T 7714	Xiao, Wei-Lie,Lei, Chun,Ren, Jie,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, Wei-Lie.,Lei, Chun.,Ren, Jie.,Liao, Tou-Gen.,Pu, Jian-Xin.,...&Sun, Han-Dong.(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, Wei-Lie,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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