Contribution to structural elucidation: Behaviours of substructures partially defined from 2D NMR | Zendy

Epouhe Celine | Zendy; Fan BoTao | Zendy; Yuan ShenGang | Zendy; Panaye A. | Zendy; Doucet J. P. | Zendy

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Contribution to structural elucidation: Behaviours of substructures partially defined from 2D NMR

Author(s) -

Epouhe Celine,

Fan BoTao,

Yuan ShenGang,

Panaye A.,

Doucet J. P.

Publication year - 2003

Publication title -

chinese journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.28

H-Index - 41

eISSN - 1614-7065

pISSN - 1001-604X

DOI - 10.1002/cjoc.20030211007

Subject(s) - chemistry , chemical shift , nmr spectra database , molecule , computational chemistry , spectral line , organic chemistry , physics , astronomy

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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