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Structure Determination of Regioisomeric Fused Heterocycles by the Combined Use of 2D NMR Experiments and GIAO DFT 13 C Chemical Shifts
Author(s) -
Latypov Shamil,
Balandina Alsu,
Boccalini Marco,
Matteucci Alessandra,
Usachev Konstantin,
Chimichi Stefano
Publication year - 2008
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.200800550
Subject(s) - chemistry , chemical shift , hydroxylamine , carbon 13 nmr , computational chemistry , two dimensional nuclear magnetic resonance spectroscopy , stereochemistry , organic chemistry
The combined use of 2D NMR correlation experiments and GIAO DFT 13 C NMR chemical shift calculations has allowed a reliable and simple structural determination of regioisomeric heterocyclic systems that originate from the reactions of quinolinone or coumarin derivatives with hydroxylamine. In general, the proposed method may find application in the regioisomeric structural determination of heterocyclic compounds. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)