MolDraw Learn

How to predict an NMR spectrum from a structure

Beginner 4 min 2 steps

Short answer: Draw the molecule and copy its SMILES. Paste it into the free MolDraw NMR predictor, or use the NMR Analyser plugin with a free account.

You will learn to: Draw ethanol; Copy its SMILES; Open the NMR predictor.

1 Watch demo2 Try in editor

Watch the demo

Ready for NMR in about 15 seconds.

The steps in text

Step 1: Draw ethanol

  1. Draw one bond. Change the left atom to O.
  2. Click C in the palette. Then click the right atom with the bond tool.

Step 2: Copy the SMILES

  1. Click Copy SMILES in the top row.
  2. Open the free NMR predictor in a new tab and paste it.

Try it in the editor

The full MolDraw editor opens here. It loads when you open this tab.

Questions and answers

Is NMR prediction free?

Yes. The online predictor is free. The NMR Analyser plugin is free with an account.

Which spectra can I predict?

You can predict 1H and 13C NMR. The plugin also shows 2D spectra.

How many peaks does ethanol show in 1H NMR?

Three: CH3, CH2 and OH.

For more detail, read the guide in the docs.