ACD/PNMR
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ACD/PNMR provides you with the ability to estimate 31P chemical shifts and coupling constants for phosphorus containing compounds. |
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In an effort to stay current with the diverse and growing family of phosphorus compounds, the software also offers the ability to train the predictors with either in-house or published data for compounds that are not represented in the internal database, which currently contains over 28,670 chemical structures.
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 31P 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/PNMR DB software module provides you with access to browse the complete 31P NMR database used for the predictions.
ACD/PNMR is also shipped with a copy of the book by Dr. Louis D. Quin and Dr. Antony J. Williams "Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification" - a comprehensive survey of 31P NMR chemical shift effects. The book is designed to aid the researcher, especially students or newcomers to the field, in developing an understanding of the factors that lead to a certain shift.
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