qNMR Reference Compounds

Reference Compounds Reported to be Used for qHNMR Validation

Published List

The Supporting Information of our 2012 qHNMR review published in JNP contains a comprehensive list of qHNMR reference compounds. The PDF can be downloaded here, the list can be found in section S2 of the document.

Pauli GF, Jaki BU, Gödecke T, Lankin DC
Quantitative 1H NMR: development and potential of a method for natural products analysis - An Update
Journal of Natural Products 75: 834-851 (2012)
DOI: 10.1021/np200993k

List with comments and potential caveats

• 1,3,5-benzene tricarboxylic acid
  • aromatic singlet, acidity
• 1,3,5-trimethoxybenzene
  • aromatic and OMe singlets
• 1,3,5-trioxane
• singlet in –OR shift range; complexation?
• 1,4-bis(TMS)-benzene
• used in automation qHNMR, >99.9% purity by vacuum sublimation; moisture?
• 1,4-dinitrobenzene
• aromatic singlet, acidity/complexation?
• 1,4-dioxane
  • volatility, singlet in –OR shift range; complexation?
• anthracene
  • interaction (p stacking)?
• benzyl benzoate
  • ester hydrolysis?
• biphenyl
  • interaction (p stacking)?
• dimethyl isophthalate
  • complex aromatic spin pattern and OMe
• dimethylformamide
  • Two N-methyl and one aldehyde singlet, high temperature dependant (N-Me); reactivity?
• dimethylsulphone
  • 99.95% pure by DSC; moisture? reactivity?
• formic acid
  • acidity
• hexamethylcyclotrisiloxane
  • Me singlets; stability?
• maleic acid
  • olefinic singlet; acidity?
• methenamine
  • stability?
• phloroglucinol
  • known instability (redox)
• sodium acetate
  • aliphatic Me singlet, aqueous only
• tert-butanol
  • aliphatic Me singlet, dehydration?
• tetramethylpyrazine
  • aromatic methyl singlets; asymmetric protonation? interaction (p stacking)?
• TSP-d4
  • aqueous only; known protein interaction
• etacrynic acid
  • Simultaneous validation of quantitative conditions and calibration
• 2,5-dimethylfuran
  • Simultaneous validation of quantitative conditions and calibration