Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra
Yang, J ; Huang, SX ; Zhao, QS
2008
发表期刊J. Phy. Chem. A
ISSN1089-5639
卷号112期号:47页码:12132-12139
摘要Geometry optimization and gauge including atomic orbitals (GIAO) C-13 NMR chemical shifts in chloroform solvent calculated at the level of MPWIPW91/6-31G(d,p) were applied to przewalskins A (3) and B (4), which are novel diterpenoids with a 6/6/7 carbon ring skeleton. The good linear correlations between the calculated and experimental C-13 NMR chemical shifts indicated the reliability of the computational method. This method was employed to the structural revision of natural product hassananes (1), which was reassigned to 2 with a similar skeleton as przewalskins A (3) and B (4). Furthermore, the UV-vis absorption spectra in gas phase and solvents were also predicted in order to further support our structure revision of hassananes.
关键词Density-functional Theory Efficient Implementation Excitation-energies Natural-products C-23 Terpenoids Response Theory Salvia-apiana Ab-initio Skeleton Stereochemistry
学科领域Chemistry ; Physical ; Physics ; Atomic ; Molecular & Chemical
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/1737
专题植物化学与西部植物资源持续利用国家重点实验室
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Yang, J,Huang, SX,Zhao, QS. Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra[J]. J. Phy. Chem. A,2008,112(47):12132-12139.
APA Yang, J,Huang, SX,&Zhao, QS.(2008).Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra.J. Phy. Chem. A,112(47),12132-12139.
MLA Yang, J,et al."Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra".J. Phy. Chem. A 112.47(2008):12132-12139.
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