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Substituent‐effect additivity in 1‐X‐, 2‐X‐ and 1,2‐di‐X‐9,10‐anthraquinone series, a tool for 13 C NMR chemical shift assignment
Author(s) -
Danielsen Knut
Publication year - 1995
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260331010
Subject(s) - chemistry , heteronuclear molecule , substituent , chemical shift , anthraquinone , additive function , spectral line , stereochemistry , carbon 13 nmr , decoupling (probability) , computational chemistry , analytical chemistry (journal) , crystallography , nuclear magnetic resonance spectroscopy , organic chemistry , mathematical analysis , physics , mathematics , astronomy , control engineering , engineering
The 13 C and 1 H NMR spectra of 1‐OH‐, 2‐OH‐, 1,2‐diOH‐, 1‐OAc‐, 2‐OAc‐ and 1,2‐diOAc‐9,10‐anthraquinone were assigned. The hypothesis that substituent‐effect additivity could be used as a chemical shift assignment tool was tested, with satisfactory results. For all compounds, errors were found in previous assignments. The NOE technique combined with SEFT, heteronuclear decoupling and 2D heteronuclear one‐bond correlation experiments were used for the assignment of the different resonances.