期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 14, 期 36, 页码 11584-11592出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200801092
关键词
biogenetic pathway; biological activity; density functional calculations; nortriterpenoids; X-ray absorption spectroscopy
资金
- 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
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.
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