ACD/CNMR Predictor

Prediction
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 2.5 million 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.

Processing
The multiple data display in ACD/NMR Workbook permits you to compare the predicted 2D NMR spectrum side-by-side with the experimental one. You can synchronize the axes of the experimental and predicted spectra as well as overlaying them. Use the full capability of 2D NMR Predictor to perform automated verification to determine the correspondence between the attached structure and the experimental spectrum. With ACD/NMR Workbook, you can build your own databases of active 2D NMR data and chemical structures. Furthermore, the experimental and predicted 2D spectra can be stored together within the same record.

Prediction
Build databases of experimental chemical shifts from your own compounds and novel structures. This new information is used by the prediction algorithm to improve the accuracy of your predictions.

Input
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.

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.