SMILES to NMR
Paste a SMILES string and predict 1H and 13C NMR chemical shifts. The result is a predicted shift table and spectrum, not an experimental measurement.
| Shift (ppm) | Integral | Multiplicity | Coupling (Hz) |
|---|
Predicted chemical shifts only. This is not an experimental NMR spectrum.
How SMILES to NMR works
The tool sends your SMILES string to the NMR prediction service already used by the MolDraw NMR analyser. 1H predictions use the proton endpoint and 13C predictions use the carbon endpoint. Shifts are grouped the same way as that plugin and drawn as a predicted spectrum.
- Use a single organic molecule SMILES string.
- Switch between 1H and 13C after the first prediction to run the other nucleus.
- Treat the table as a guide. Solvent and experimental conditions are not part of this prediction.
FAQ
Is SMILES to NMR an experimental spectrum?
No. SMILES to NMR predicts 1H or 13C chemical shifts from the SMILES you paste. The table and plot are a model prediction, not a measured NMR spectrum.
How do I predict 1H and 13C NMR from SMILES?
Paste a SMILES string, choose 1H or 13C, and click Predict NMR. The page sends that SMILES to the same NMR prediction service the MolDraw NMR analyser uses and lists the predicted shifts.
Why can predicted shifts differ from a textbook spectrum?
The service predicts shifts for the structure you entered. It does not include solvent, temperature, concentration, or impurities. Compare the table with an experimental spectrum before you publish assignments.