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NMRPredict Desktop

NMRPredict Desktop: 1H and 13C Predictions within Mnova

As a result of the collaboration between Modgraph and Mestrelab Research SL, you can now quickly and accurately predict 1H & 13C NMR spectra from a molecular structure from within the remarkable new Mnova interface.

NMRPredict Desktop is fully integrated within the Mnova Graphical User Interface, and therefore users can easily compare predicted spectra with experimentally acquired data, taking full advantage of the many graphical display features available in Mnova.

The prediction engine is downloaded with Mnova and the predictions are immediate, you can expect your desired spectrum within seconds.

NMRPredict Desktop gives the user a very simple interface for running and comparing predictions. Simply load your molecule and click on predict 1H or predict 13C (X-Nuclei in the next release of NMRPredict Desktop) and let the software do the rest!

13C NMR Prediction:

• Predictions use an advanced Neural Network which has been trained in C13 NMR
• The Neural Network predictions are able to differentiate based on the stereochemistry in the query molecule
• Predictions are usually accurate to at least 2.5 ppm

1H NMR Prediction

• Predictions can be made based on parametised 3D functional groups .  You enter a 2D molecule and the program automatically generates a 3D molecule which is used during prediction. Predictions can also be made using the traditional increments approach
• With both prediction methods coupling constants are also calculated and used for the generation of the predicted spectrum

Synthesize

• Generate full quantum mechanics spectra void of 1st order approximations
• Watch your spectrum change when you change linewidth and spectrometer frequency

Display

• Watch assignments on your molecule as you hover over the spectrum, and viceversa
• Generate tables with all spectral information
• Easily copy tables to clipboard

Pricing

NMRPredict Desktop is priced to be very attractive to all chemists using NMR.

Read more about NMRPredict Desktop on the Mestrelab Research website.