Predict a ¹³C NMR spectrum
Free, no sign-up. The structure is sent to Athanor’s prediction service to be predicted; nothing is saved.
How to do it
Type a name or paste a SMILES.
Athanor predicts every carbon’s shift, with a 90% interval.
Point at a peak to see which carbons it is, and where the prediction comes from.
How the shifts are predicted
Athanor’s own model, Resonantia I, predicts each carbon’s chemical shift in CDCl3 from its environment in the structure, and gives a 90% interval around it: the range the true shift falls in nine times out of ten for environments like it. Carbons the model sees as equivalent share one peak.
Each shift says how familiar its environment is (close matches, related ones, or unfamiliar) and names a published compound with a similar carbon, so you can check it. A prediction is never a measurement: confirm structures with your own spectrum.
Proton (¹H) prediction is in the Athanor app for signed-in users.
Questions
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