CASPRE - ¹³C NMR Predictor

The ¹³C NMR predictor is a machine learning-based predictor for small molecules. The predictor accepts the molecular structure and returns the predicted ¹³C chemical shift values in ppm in D₂O, CDCL₃, DMSO or CD₃OD solvent. Add the structure of your natural product by pasting a SMILES or InChI string into the MarvinJS structure drawing applet below. Alternatively, you can use the applet to draw your structure or to upload an '.sdf' file. Please keep your structures small, i.e. the SMILES representation must be less than 256 characters. To learn how to draw a structure in MarvinJS, click on MarvinJS Tutorials