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13 C isotope effects on 1 H chemical shifts: NMR spectral analysis of 13 C‐labelled D ‐glucose and some 13 C‐labelled amino acids
Author(s) -
Tiainen Mika,
Maaheimo Hannu,
Soininen Pasi,
Laatikainen Reino
Publication year - 2010
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.2553
Subject(s) - chemistry , isotopomers , kinetic isotope effect , isotope , chemical shift , d glucose , carbon 13 , nmr spectra database , analytical chemistry (journal) , spectral line , stereochemistry , deuterium , molecule , chromatography , organic chemistry , physics , quantum mechanics , astronomy
The one‐ and two‐bond 13 C isotope shifts, typically −1.5 to −2.5 ppb and −0.7 ppb respectively, in non‐cyclic aliphatic systems and up to −4.4 ppb and −1.0 ppb in glucose cause effects that need to be taken into account in the adaptive NMR spectral library‐based quantification of the isotopomer mixtures. In this work, NMR spectral analyses of some 13 C‐labelled amino acids, D ‐glucose and other small compounds were performed in order to obtain rules for prediction of the 13 C isotope effects on 1 H chemical shifts. It is proposed that using the additivity rules, the isotope effects can be predicted with a sufficient accuracy for amino acid isotopomer applications. For glucose the effects were found strongly non‐additive. The complete spectral analysis of fully 13 C‐labelled D ‐glucose made it also possible to assign the exocyclic proton signals of the glucose. Copyright © 2009 John Wiley & Sons, Ltd.