Using MestreNova for 13C NMR Prediction

  1. Firstly, ensure that the predictor part of the program is correctly configured. Open MestreNova, and from Molecule/Prediction options, check that the Predictor is set to Modgraph NMRPredict Desktop (the alternative is Modgraph NMRPredict Server, which should NOT be selected). If you do not do this, you will be (spuriously) prompted for a user name and password.
    BUG: Although we have five licenses, for some reason these are not always released properly when the program is closed. After a while, all five licenses are apparently in use (even if no-one is using them). Whilst we get to the bottom of this bug, we can refresh the licenses by rebooting the server. If you do constantly get the message that all five licenses are in use, contact Henry Rzepa who will arrange for the license server to be rebooted.
  2. You should use the ChemDraw Pro/Chem3D combination. This is only licensed for five computers, so be careful you use the correct version. All the other computers have Chemdraw Standard on them, which will not work. Sketch your molecule in Chemdraw, then invoke save as and save a Molfile (TEXT). If you do find yourself on a computer without Chemdraw Pro, you could instead use SciFinder. Again, sketch, and save as a ChemDraw Molfile.
  3. Open up MestreNova. This too has only five licenses for the NMR data analysis and just a single license for the prediction module. From File/Open, select the molfile you have just saved, and the molecule should open in the main window. Invoke Molecule/Predict 13C, whereupon a predicted spectrum should appear. Flating the cursor over any peak will highlight the carbon atom. Be warned however that once in a while, the program simply does not compute the shifts of some carbons, and no amount of peak floating will highlight that atom!
  4. Copy/pasting will transport the molecule and its spectrum to e.g. Word