- Introduction
- Coupling constants
- Chemical shifts
- Carbohydrates
- Nucleosides
Nucleotides
The SCS values used for the calculations are taken from [1,2]. Both papers contain a much finer division of functional groups, e.g. different SCS values are given for conjugated and non-conjugated compounds. However, an exhaustive list would become unmanageable so only a subset is used here. In most cases the loss of accuracy is not great.
Since values for the 1H increments of several groups are missing in [1] they are approximated using similar substituents.
Carboxylic acids and esters are approximated by increments for ketones/aldehydes
Alkynes are approximated with increments for cyano compounds (nitriles)
Literature
[1] "New parameters for prediction 1H NMR chemical shifts of protons attached to carbon atoms"Bürgin Schaller R, Arnold C, Pretsch E Anal. Chem. Acta 312 (1995) 95-105
[2] "Parameter set for the prediction of the 13C-NMR chemical shifts of sp2- and sp-hybridized carbon atoms in organic compounds"
Pretsch E, Fürst A, Robien W Anal. Chim. Acta 248 (1991) 415-428
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