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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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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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 / 密度汎関数 / 基底関数 / 円二色性スペクトル / 理論的帰属 / 真空紫外領域 / 理論ECDスペクトル / シクロヘルミントールX / 6置換スピロシクロプロパン / ECD / 時間依存密度汎関数計算 / 天然物 / 絶対配置予測 |
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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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Report
(3 results)
Research Products
(30 results)
