ChemNMR

Prediction of ¹H-NMR and ¹³C-NMR shift values within CambridgeSoft's molecule editor ChemDraw

What is ChemNMR?
How to order

Reviews/Quotes
Screenshots

What is ChemNMR?

ChemNMR provides the chemist with the automatic prediction of 13C NMR and 1H NMR chemical shifts of an excellent quality. It comes as a seamless integration in CambridgeSoft's most popular molecule editor ChemDraw.

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 3.8 ppm. In case of 1H NMR, shifts of about 90 % of all CHx-groups can be predicted with a mean deviation of 0.2 - 0.3 ppm. 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.

How to order

ChemNMR is bundled with particular variants of ChemDraw and ChemOffice which can be purchased directly from CambridgeSoft.

[News] [Sitemap] [Us] [Products] [NMR Prediction] [ChemNMR]

	Prediction of ¹H-NMR and ¹³C-NMR shift values within CambridgeSoft's molecule editor ChemDraw
What is ChemNMR? How to order Reviews/Quotes Screenshots	What is ChemNMR? ChemNMR provides the chemist with the automatic prediction of 13C NMR and 1H NMR chemical shifts of an excellent quality. It comes as a seamless integration in CambridgeSoft's most popular molecule editor ChemDraw. 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 3.8 ppm. In case of 1H NMR, shifts of about 90 % of all CHx-groups can be predicted with a mean deviation of 0.2 - 0.3 ppm. 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.
	How to order
	ChemNMR is bundled with particular variants of ChemDraw and ChemOffice which can be purchased directly from CambridgeSoft.