Structure to NMR
Draw a molecule on the left and predict 1H and 13C NMR on the right. Predict NMR reads the SMILES from the editor, then shows predicted shifts. This is not an experimental spectrum.
How Structure to NMR reads the editor
This page embeds the existing MolDraw 2D editor in an iframe, the same ketcher-bridge embed used by Structure to SMILES. Predict NMR sends a get-smiles message to that frame and predicts from the SMILES string the editor returns.
- Draw or load an example, then click Predict NMR.
- The right-hand SMILES box shows the string that was predicted.
- The shift table and plot are predicted values, not a laboratory spectrum.
FAQ
How does Structure to NMR read the drawing?
The left pane embeds the same MolDraw 2D editor used by other structure tools. Predict NMR asks that frame for the current SMILES, then predicts 1H or 13C shifts from that string.
Is the Structure to NMR spectrum experimental?
No. The plot and shift table are predicted 1H or 13C NMR values. They are not an experimental spectrum.
What if Predict NMR does not return shifts?
Wait until the editor says it is ready, draw one organic molecule, then click Predict NMR. An empty canvas or a structure the model cannot parse will not produce a shift table.