From molecular structure to NMR spectra prediction and peak assignment
Prediction of 1D (1H, 13C, 15N, 19F, 31P, 17O, 29Si) and HSQC Verification from molecular structure (mol file, ChemDraw, IsisDraw, ChemSketch) within Mnova. Easily combine and compare experimental and predicted data as part of your workflow and leverage your company’s unique knowledge. Make better decisions faster!
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This software really helped us
Carrying out predictions of 1H, 13C, 19F, 31P, 15N, 17O and 29Si NMR spectra is very easy and intuitive with the Mnova NMRPredict Desktop plugin.
Just copy and paste your .mol or .sdf from ChemDraw, IsisDraw or ChemSketch, and right click on it to run the prediction.
NMRPredict Desktop will predict the NMR spectrum for the same nucleus as that of the experimental spectrum, on the same field and solvent (if available) and with the same linewidth, and will display it stacked with the experimental spectrum, for simple comparison. This is all done automatically when invoking the command, with no decisions or time consuming operations required from the user.
The software calculate in the background a simulation of the spectrum of the molecular structure present in the spectral window, highlighting the expected chemical shifts when the user hovers the mouse over a proton or a carbon.
This tool will be very useful to help the user in the process of assigning 1D NMR spectra.
You can visually confirm a proposed structure with a 2D NMR experiment such as HMQC or HSQC using a screening system.
The software will highlight, on the experimental HSQC, the areas were peaks are being predicted, using a traffic light system: green rectangle when there is a good match between experimental and predicted peaks, yellow if there is a match but with a significant error and a red rectangle when there is no match within the limits of the standard deviation of the prediction algorithms
Running predictions in NMRPredict Desktop could not be easier. The only input you need is a 2D molecular structure which you can Copy & Paste from ChemDraw, IsisDraw or ChemSketch, or which you can open from a .mol or .sdf file. Then, just select the nuclei you would like to predict.
NMRPredict Desktop has been developed partnering with Modgraph Consultants so the predictions are not just easy but also robust,. In addition, the plugin offers a choice of several different algorithms you can use to run your predictions, such as Neural Network, Increments methodology, CHARGE program, Best algorithm…
