13C isotope effects on 1H chemical shifts

NMR spectral analysis of 13C-labelled D-glucose and some 13C-labelled amino acids

M. Tiainen (Corresponding Author), Hannu Maaheimo, P. Soininen, R. Laatikainen

Research output: Contribution to journalArticleScientificpeer-review

11 Citations (Scopus)

Abstract

The one‐ and two‐bond 13C 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 13C‐labelled amino acids, D‐glucose and other small compounds were performed in order to obtain rules for prediction of the 13C isotope effects on 1H 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 13C‐labelled D‐glucose made it also possible to assign the exocyclic proton signals of the glucose.
Original languageEnglish
Pages (from-to)117-122
Number of pages6
JournalMagnetic Resonance in Chemistry
Volume48
Issue number2
DOIs
Publication statusPublished - 2010
MoE publication typeA1 Journal article-refereed

Fingerprint

Chemical shift
Isotopes
Spectrum analysis
Glucose
Amino acids
Nuclear magnetic resonance
Amino Acids
Protons

Keywords

  • 13C
  • 1H
  • Amino acid
  • Glucose
  • Isotope effect
  • Isotope shift
  • NMR
  • Spectral analysis

Cite this

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title = "13C isotope effects on 1H chemical shifts: NMR spectral analysis of 13C-labelled D-glucose and some 13C-labelled amino acids",
abstract = "The one‐ and two‐bond 13C 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 13C‐labelled amino acids, D‐glucose and other small compounds were performed in order to obtain rules for prediction of the 13C isotope effects on 1H 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 13C‐labelled D‐glucose made it also possible to assign the exocyclic proton signals of the glucose.",
keywords = "13C, 1H, Amino acid, Glucose, Isotope effect, Isotope shift, NMR, Spectral analysis",
author = "M. Tiainen and Hannu Maaheimo and P. Soininen and R. Laatikainen",
year = "2010",
doi = "10.1002/mrc.2553",
language = "English",
volume = "48",
pages = "117--122",
journal = "Magnetic Resonance in Chemistry",
issn = "0749-1581",
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13C isotope effects on 1H chemical shifts : NMR spectral analysis of 13C-labelled D-glucose and some 13C-labelled amino acids. / Tiainen, M. (Corresponding Author); Maaheimo, Hannu; Soininen, P.; Laatikainen, R.

In: Magnetic Resonance in Chemistry, Vol. 48, No. 2, 2010, p. 117-122.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - 13C isotope effects on 1H chemical shifts

T2 - NMR spectral analysis of 13C-labelled D-glucose and some 13C-labelled amino acids

AU - Tiainen, M.

AU - Maaheimo, Hannu

AU - Soininen, P.

AU - Laatikainen, R.

PY - 2010

Y1 - 2010

N2 - The one‐ and two‐bond 13C 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 13C‐labelled amino acids, D‐glucose and other small compounds were performed in order to obtain rules for prediction of the 13C isotope effects on 1H 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 13C‐labelled D‐glucose made it also possible to assign the exocyclic proton signals of the glucose.

AB - The one‐ and two‐bond 13C 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 13C‐labelled amino acids, D‐glucose and other small compounds were performed in order to obtain rules for prediction of the 13C isotope effects on 1H 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 13C‐labelled D‐glucose made it also possible to assign the exocyclic proton signals of the glucose.

KW - 13C

KW - 1H

KW - Amino acid

KW - Glucose

KW - Isotope effect

KW - Isotope shift

KW - NMR

KW - Spectral analysis

U2 - 10.1002/mrc.2553

DO - 10.1002/mrc.2553

M3 - Article

VL - 48

SP - 117

EP - 122

JO - Magnetic Resonance in Chemistry

JF - Magnetic Resonance in Chemistry

SN - 0749-1581

IS - 2

ER -