Np mrd loader

CASPRE - 13C NMR Predictor

What is the NMR predictor?

The 13C NMR predictor (CASPRE) accepts the molecular structure and solvent (CDCl3, CD3OD or D2O) and returns the predicted 13C chemical shift values in ppm. Each carbon gets the experimental shift of matching atom environments (HOSE codes) from a solvent-specific database where one exists, otherwise the prediction of a solvent-specific graph neural network. 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 '.mol' file. To learn how to draw a structure in MarvinJS, click on MarvinJS Tutorials

Input form for 13C Chemical Shift Prediction






DSS and TSP are available for D₂O only


Load Example 1
Load Example 2


Citing CASPRE:

  1. Sajed T, Saha S, Lee BL, Berjanskii M, Sayeeda Z, Wang F, Gautam V, Wishart DS. Accurate, Robust, Solvent-aware Prediction of 13C NMR Chemical Shifts of Organic Compounds Using a Hybrid Machine Learning Approach. Submitted.