2017 Fiscal Year Final Research Report
Investigation of practical calculation protocols in the reproduction of spectra of natural products.
| Project/Area Number |
16K14910
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Bioorganic chemistry
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| Research Institution | Hirosaki University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
根平 達夫 広島大学, 総合科学研究科, 准教授 (60321692)
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| Project Period (FY) |
2016-04-01 – 2018-03-31
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| Keywords | 天然物スペクトル / NMRスペクトル / ECDスペクトル / 密度汎関数計算 / スペクトル予想 |
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| Outline of Final Research Achievements |
For effective NMR and ECD reproduction of the natural products based on the density funvtional theory, appropriate functions, basis sets, and the selection method of the practical conformers were investigated. These revealed that a combination of BHLYP (density function) and def2-TZVP (basis set) afford satisfactory spectra of newly isolated neomacrophorin X, cyclohelminthol X, cyclohelminthol Y to elucidate the total structures. In the case of lager sized molecules def2-SVP is also applicable. In addition, Solvent effect was effective to reproduce the NMR and ECD spectral difference of neomacrophorin X between CDCl3 and CD3OD.
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| Free Research Field |
天然物化学
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