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题名: Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods
作者: 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; null(孙汉董)1
刊名: CHEMISTRY-A EUROPEAN JOURNAL
关键词: biogenetic pathway ; biological activity ; density functional calculations ; nortriterpenoids ; X-ray absorption spectroscopy
英文摘要: 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.
出版日期: 2008
卷号: 14, 期号:36, 页码:11584-11592
语种: 英语
收录类别: SCI ; IC
学科分类: Chemistry; Multidisciplinary
ISSN号: 0947-6539
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/1757
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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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

Recommended Citation:
Xiao, WL; Lei, C; Ren, J; Liao, TG; Pu, JX; Pittman, CU; Lu, Y; Zheng, YT; Zhu, HJ; Sun, HD.Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods,CHEMISTRY-A EUROPEAN JOURNAL,2008,14(36):11584-11592
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