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CambridgeSoft Software - Chem Software - ChemNMR Pro

ChemNMR provides the chemist with the automatic prediction of 13C NMR and 1H NMR chemical shifts of an excellent quality. Now ChemNMR Proton NMR spectra have more accurate chemical shifts and splitting patterns, and the predicted spectra are displayed more clearly for both proton and carbon-13 NMR predictions.
Draw your structure of interest with ChemDraw then predict 13C and 1H NMR chemical shifts with the ChemNMR tools. Based on 4000 parameters for 13C NMR and almost 3000 parameters for 1H NMR, chemical shifts are predicted using additivity rules and several strategies of approximation. Stereochemistry of ethylenes (cis/trans) and cyclohexanes (eq/ax) are also implemented. In case of 13C NMR, over 95% of the shifts can be predicted with a mean deviation of 3.8ppm. In case of 1H NMR, shifts of about 90% of all CHx-groups can be predicted with a mean deviation of 0.2 - 0.3ppm. But the use of polar solvents may strongly increase these deviations. 1H NMR shifts of hydrogen atoms bonded to hetero atoms are not predicted because they are affected by solvents, concentration, impurities and steric effects.

This product is ChemDraw Std plus the ChemNMR feature.

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