About

NMR spectroscopy is certainly the analytical methodology that provides the most information about a molecule. Teaching and interpreting spectra may however be challenging. On this webpage we have compile many tools that allows to:

• Predict 1D ¹H NMR spectra
• Predict 1D ¹³C NMR spectra
• Predict COSY spectra
• Predict HSQC / HMBC spectra
• Simulated second order effect in ¹H NMR spectra
• Recreate (resurect) 1D NMR spectra from experimental in-line assignment

¹H NMR prediction was possible thanks to the tool of the FCT-Universidade NOVA de Lisboa developped by Yuri Binev and Joao Aires-de-Sousa. Y. Binev, M.M. Marques, J. Aires-de-Sousa, Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts J. Chem. Inf. Model. 2007, 47/(6), 2089-2097.

This website does not contain any database of NMR spectra but allows to predict easily ^13C as well as ¹H spectra.