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Carrying out of predictions in Mnova with the NMRPredict Desktop plugin is very easy and intuitive. Click here to download the mol file used on this starting guide.

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 currently 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.

2. Right click on the molecule structure and select ‘Predict Spectrum ‘ (1H, 13C, 31P, 19F, 15N, 17O, 29Si).

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).

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).

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

Molecule


Last modified: October 8, 2013 by Olalla Lema