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 | |
刊名 | J. Phy. Chem. A |
2008 | |
卷号 | 112期号:47页码:12132-12139 |
关键词 | Density-functional Theory Efficient Implementation Excitation-energies Natural-products C-23 Terpenoids Response Theory Salvia-apiana Ab-initio Skeleton Stereochemistry |
ISSN号 | 1089-5639 |
英文摘要 | 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. |
学科主题 | Chemistry ; Physical ; Physics ; Atomic ; Molecular & Chemical |
语种 | 英语 |
公开日期 | 2011-11-24 |
内容类型 | 期刊论文 |
源URL | [http://ir.kib.ac.cn:8080/handle/151853/1737] |
专题 | 昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室 |
推荐引用方式 GB/T 7714 | 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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