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.