The NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (molecules containing H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge, Te and As atoms). The chemical shifts are estimated by a mixed HOSE- and linear model based on a topological description scheme and are in relation to the chemical shift of tetramethylsilane (δ(TMS)=0 ppm). 13C and 1H chemical shift training data were retrieved for training from the NMRShift Database. CNMR Prediction to discover the predicted 13C NMR spectrum of the molecule.
- Type: Data Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.
- Type: Data Output table that contains predicted spectrum.