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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.