| Contribution to Structural Elucidation： Behaviours of Substructures Partially Defined from 2D NMR |
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| 引用本文： | EPOUHE,Celine 范波涛 袁身刚 PANAYE,A. DOUCET,J.P..Contribution to Structural Elucidation： Behaviours of Substructures Partially Defined from 2D NMR[J].中国化学,2003,21(10):1268-1274. |
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| 作者姓名： | EPOUHE Celine 范波涛 袁身刚 PANAYE A. DOUCET J.P. |
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| 作者单位： | [1]ITODYS,UniversiteParis7-DenisDiderot,CNRSUMR7086,1RueGuedelaBrosse,Paris75005.France [2]ShanghaiInstituteofOrganicChemistry,ChineseAcademyofSciences,Shanghai200032,China |
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| 摘 要： | Structural elucidation (automatic determination of the structure of a molecule from its spectra) is frequently hampered by com-binatorial explosion when trying to assemble the identified sub-structures. We devised a new method which can avoid this pit-fall by a systematic examination of allowed t3C chemical shifts ranges for all substructures chemically possible and combined with a progressive pruning thanks to neighbouring relationships appearing from 2D NMR. This method is explained by a de-tailed example.
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| 关 键 词： | 结构分析 核磁共振 部分结构 键能 仪器分析 分子结构 |
Contribution to Structural Elucidation: Behaviours of Substructures Partially Defined from 2D NMR |
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| Celine Epouhe,Bo‐Tao Fan,Shen‐Gang Yuan,A. Panaye,J. P. Doucet.Contribution to Structural Elucidation: Behaviours of Substructures Partially Defined from 2D NMR[J].Chinese Journal of Chemistry,2003,21(10):1268-1274. |
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| Authors: | Celine Epouhe Bo‐Tao Fan Shen‐Gang Yuan A Panaye J P Doucet |
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| Abstract: | Structural elucidation (automatic determination of the structure of a molecule from its spectra) is frequently hampered by combinatorial explosion when trying to assemble the identified substructures. We devised a new method which can avoid this pitfall by a systematic examination of allowed 13 C chemical shifts ranges for all substructures chemically possible and combined with a progressive pruning thanks to neighbouring relationships appearing from 2D NMR. This method is explained by a detailed example. |
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| Keywords: | structural elucidation 13 C NMR 2D NMR partially defined substructure |
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