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  4. Analysis of two-dimensional nuclear magnetic resonance spectra with relayed proton-proton-carbon magnetization transfer: a step toward automated structure elucidation
 
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research article

Analysis of two-dimensional nuclear magnetic resonance spectra with relayed proton-proton-carbon magnetization transfer: a step toward automated structure elucidation

Eggenberger, Urs
•
Bodenhausen, Geoffrey  
1989
Analytical Chemistry

Procedures are described for automated anal. of two-dimensional NMR spectra correlating the chem. shifts of carbon-13 with the shifts of neighbor protons that are directly attached to the carbon-13 nuclei and with remote protons that have scalar couplings to the neighbor protons. The anal. yields connectivity matrixes with quality factors that provide a measure for the reliability of the evidence. The connectivity matrixes can be represented graphically either by drawing the paths of magnetization transfer onto the mol. formula or by indicating the connectivities in conventional shift correlation spectra. Applications are shown to 2-thiophenecarboxylic acid, to 1-hexanol, to 2,6-dimethylcyclohexanol, and to (1RS,2SR,4SR,5RS,6RS)-6-exo-(2-nitrophenylthio)spiro[bicyclo[2.2.2]octane-2,2'-oxirane]-5-endo-yl chloride. [on SciFinder (R)]

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Type
research article
DOI
10.1021/ac00195a017
Author(s)
Eggenberger, Urs
•
Bodenhausen, Geoffrey  
Date Issued

1989

Published in
Analytical Chemistry
Volume

61

Issue

20

Start page

2298

End page

306

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LRMB  
Available on Infoscience
February 22, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/225523
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