13C NMR Prediction Online
Free online 13C NMR predictor. Predict carbon NMR chemical shifts from SMILES or structure, and browse experimental 13C spectra from the local library.
Open the interactive predictor: also see 1H NMR prediction. Browse the compound catalog.
What is NMR prediction?
NMR prediction estimates chemical shifts (and often multiplicities) for a molecule from its structure, so you can compare a proposed structure with measured spectra before running an experiment—or assign peaks when experimental data are available.
Keywords
nmr prediction · nmr prediction tool · nmr prediction online · nmr predictor · 13c nmr prediction · 13c nmr predictor
References & data sources
- NMRShiftDB2 — open experimental NMR chemical shift database.
- Steinbeck, C.; Kuhn, S. NMRShiftDB — nmrshiftdb.nmr.uni-koeln.de
- Gottlieb, H. E.; Kotlyar, V.; Nudelman, A. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities. J. Org. Chem. 1997, 62, 7512–7515.
- Fulmer, G. R. et al. NMR Chemical Shifts of Trace Impurities. Organometallics 2010, 29, 2176–2179.
- PubChem — compound identifiers and structure depictions (NIH/NCBI).
- Related tools: nmrdb.org (community NMR prediction reference).