ACD/FNMR
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ACD/FNMR is an NMR prediction software package that quickly and accurately calculates 19F chemical shifts and coupling constants for chemical structures containing fluorine.
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Prediction
Fluorine-containing compounds are widespread in application, currently used in the development of pharmaceutical drugs, polymers, and in the industrial manufacturing of metals and glass, among other uses. As a result, many research and industry-relevant compounds can be characterized using 19F NMR. Unfortunately, if the chemists or spectroscopists do not run 19F NMR experiments on a regular basis, the interpretation of its respective data can be challenging.
Processing
ACD/FNMR also includes 1D NMR processing functionality and the ability to process and predict spectra within the same interface. Access to our cutting edge verification algorithms provides the capability to automatically evaluate the correspondence between a proposed structure and experimental spectrum, and to auto-assign 1D NMR spectra.
Predictor Training
Build databases of experimental chemical shifts from your own compounds and novel structures. This new information is used in 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 19F NMR spectra in a matter of seconds. Add-ins for ISIS and ChemDraw provide access to our predictions directly from alternative drawing packages.
Attention existing users: In order to generate the most accurate predictions (in particular for compounds that exhibit stereochemistry), please review the technical note entitled, "How to Draw Structures for Accurate NMR Predictions".
The separate ACD/FNMR DB software module provides you with access to browse the complete 19F NMR database used for the predictions.
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