How to predict a spectrum with NMRPredict Desktop?

Carrying out of predictions in Mnova with the NMRPredict Desktop plugin is very easy.

1. Just, import a molecular structure. Currently, molecular structures can be imported as a .mol file by simply using the Open command exactly in the same way as this would be applied to a spectrum. Bear in mind, that you are actually able to copy&paste .cdx structures from ChemDraw and .mol from IsisDraw but not drag&drop them. Support to 'drag & drop' operations are currently limited to ChemSketch.

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ATTENTION

Bear in mind that, in terms of stereochemistry, drawing a structure as a chair or as a boat means nothing to the .mol file and the computer. In those cases the user must draw all the corresponding bonds to show the stereochemistry of the molecule, i.e., you must explicitly draw up and down bonds using wedges.

2. Right click on the molecule structure and select ‘Predict 1H Spectrum’ or ‘Predict 13C Spectrum’.

right click to predict

3. After that, you will obtain the desired predicted spectrum which can be analyzed as a real one (e.g. it can be integrated, peak picking, etc).

quick NPL2

You can also modify the chemical shift and the coupling constant values from the table of the predicted spectrum. Just, highlighted the spectrum, follow the menu 'Prediction/1HPrediction Table' and then double click on the value that you want to edit. The changes made on the table will take effect automatically in the simulated spectrum.

Please bear in mind that the peak labels and the multiplet boxes will show the corresponding atom numbers of the molecule.

molecule3a

Finally, if you want to know the "predicted assignment", just hover the mouse over the desired atom, (so that it becomes highlighted in a red box) and the corresponding signal in the spectrum will automatically highlight in blue (increasing slightly its intensity); or vice versa (hovering the mouse over the peak will highlight the corresponding atom on the molecular structure).

quick NPL3

A similar procedure will be followed to run X-Nuclei predictions: 31P, 19F, 15N, 17O, 29Si. In this case, just follow the menu ‘Predict’ and select the desired option:

X-Nuclei Predictions

Of course you will be able to change the appearance of your simulated spectra as you prefer. Here is a sample:

Prediction sample