Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods
Xiao, Wei-Lie1; Lei, Chun1; Ren, Jie1; Liao, Tou-Gen1; Pu, Jian-Xin1; Pittman, Charles U., Jr.2; Lu, Yang3; Zheng, Yong-Tang4,5; Zhu, Hua-Jie1; Sun, Han-Dong1
2008
发表期刊CHEMISTRY-A EUROPEAN JOURNAL
ISSN0947-6539
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
资助信息CAS [YZ-06-01]; National Natural Science Foundation of China [30770235]; Yong Academic and Technical Leader Raising Foundation of Yunnan province [2006PY01-47]; Key Scientific and Technological projects of China and Yunnan Province [2004A719A14, 2004NG12, 2005B0048M]; Natural Science Foundation of Yunnan Province [2005XY04, 2006B0042Q]; Mississippi State University Education
收录类别SCI ; IC
语种英语
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
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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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