西亚试剂：Structure Elucidation and Theoretical Investigation of Key

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

Wei-Lie Xiao, Dr. 1, Chun Lei 1, Jie Ren 1, Tou-Gen Liao 1, Jian-Xin Pu 1, Charles U. Pittman Jr., Prof. 2, Yang Lu, Prof. 3, Yong-Tang Zheng, Prof. 4, Hua-Jie Zhu, Prof. 1 *, Han-Dong Sun 1 *

1State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Heilongtan, Kunming 650204, Yunnan (China)
2Department of Chemistry, Mississippi State University, Mississippi State, 39762, MS (USA)
3Institute of Materia Medica, Chinese Academy of Medical Sciences, Beijing 100050 (China)
4Key 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)

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 on 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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