Predict the H-1 Spectrum from the Structure

In this brief tutorial we show how you can combine iNMR 4.1.2 with a free service available on the web.

Paste this URL into your browser:

NMR predictor void submit molecule void

Click “Draw a molecule” to open the formula editor. Draw your compound. When you have finished, click “Submit Molecule”.

formula editor

Click inside the last box, called “tab-delimited assignment”. Your click will select all the text inside the field.
Press cmd-C to Copy.
Go to iNMR and press cmd-N.

You will see the spectrum accurately reproduced with all its second-order effects. You can now compare it against a real spectrum or further manipulate it.


Next tutorial: How to Fit An Abstract Spin System.

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