NMR resurrect

Try the new HTML5 only predictor that works also on iPad, Android, ... and does not require JAVA (only HTML5)!!!

This page allows to predict the spectrum from the chemical structure based on "Spinus". You may find more information on the authors website.

References

• Banfi, D.; Patiny, L. www.nmrdb.org: Resurrecting and processing NMR spectra on-line Chimia, 2008, 62(4), 280-281.
• Andrés M. Castillo, Luc Patiny and Julien Wist. Fast and Accurate Algorithm for the Simulation of NMR spectra of Large Spin Systems. Journal of Magnetic Resonance 2011.
• Aires-de-Sousa, M. Hemmer, J. Gasteiger, “Prediction of 1H NMR Chemical Shifts Using Neural Networks”, Analytical Chemistry, 2002, 74(1), 80-90 most of the proton descriptors are explained. In that work they were used for the prediction of 1H NMR chemical shifts by counterpropagation neural networks.

You need to install java 1.4 or later to see this applet.

How to proceed ? If you are really in hurry, just click here to get a predicted spectrum of ethylvinylether. 1. Draw a molecule or test with ethylvinylether. Molfile: ethylvinylether.mol 5 4 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 M END 2. You are now ready to predict the NMR spectrum. Just click here to proceed. 3. You may also copy the ACS assignment Or a tab-delimited assignment You have a fast computer (or plenty of time), just try our new real spectrum simulator. It will calculate the same spectrum but taking into account the second order effects.

We thanks Molecular Networks for providing the predicting engine.