NMRPrediction

UpSol NMRPrediction provides the chemist with the automatic prediction of 13C NMR and 1H NMR chemical shifts of an excellent quality.

It is designed as a library with a java user interface (JUME, the Java Upstream Molecule Editor).
Draw your structure of interest with JUME then predict 13C and 1H NMR chemical shifts with the a simple click. Based on 4000 parameters for 13C NMR and almost 3000 parameters for 1H NMR, chemical shifts are predicted using additivity rules and several strategies of approximation.