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Multinuclear NMR study of 1,3,3‐trimethylbicyclo[2.2.1]heptan‐2‐one (fenchone) and its six monochlorinated derivatives
Author(s) -
Kolehmainen E.,
Laihia K.,
Korvola J.,
Kauppinen R.,
Pitkänen M.,
Mannila B.,
Mannila E.
Publication year - 1990
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.1260280914
Subject(s) - chemistry , computational chemistry , organic chemistry , combinatorial chemistry
1 H, 13 C and 17 O NMR spectra of fenchone and six monochlorofenchones have been recorded. The second‐order 1 H NMR spectra were analysed by an iterative computer program. The 1 H and 13 C chlorine‐induced substituent chemical shifts (SCS) were calculated. The vicinal coupling constants proved to be essential in the assignment of the chemical shifts of the geminal methyls. No clear correlation was observed between the chemical shifts of the carbonyl oxygen and the carbonyl carbon. All monochlorofenchones were previously unknown compounds and were synthesized for this work.