ACD/CNMR Predictor

ACD/Labs continues to enhance the quality of NMR predictions to reach a level of accuracy that remains unmatched. Tried and tested by major pharmaceutical and chemical companies worldwide, ACD/CNMR Predictor utilizes algorithms that have evolved and improved over the past decade and are now based on more than 2,430,000 assigned ¹³C chemical shifts and more than 191,900 chemical structures. The powerful HOSE Code and neural network algorithms are employed to produce accurate chemical shifts for even the most challenging problems, including compounds that exhibit stereochemistry.

Chemical structures, imported from a variety of formats (including SDfiles, molfiles, SMILES, InChI, etc.) or drawn directly with our renowned ACD/ChemSketch package, can be used to predict ¹³C NMR spectra in a matter of seconds. Add-ins for ISIS and ChemDraw provide access to our predictions directly from alternative drawing packages.

In addition to prediction of chemical shifts and coupling constants, you can build databases of experimental chemical shifts from your own compounds and novel structures to improve your predictions.

For more information on this product, refer to the overview links on the side panel of this page.

The separate ACD/CNMR DB software module provides you with access to search and browse the complete ¹³C NMR database used by our industry-standard predictions.