PredictNMR

Prediction of ¹H-NMR and ¹³C-NMR shift values within ISIS™/Draw

What is PredictNMR?
How to order

Screenshots
Download a free demo

What is PredictNMR?

UpSol PredictNMR for ISIS™/Draw provides the chemist with the automatic prediction of 13C NMR and 1H NMR chemical shifts of an excellent quality. It is designed as Add-In to the well-known ISIS™/Draw structure drawing program.

Draw your structure of interest with ISIS™/Draw then predict 13C and 1H NMR chemical shifts with the PredictNMR 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

Please send an e-mail to info@upstream.ch if you would like to purchase a copy or to obtain an individual quotation.

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	Prediction of ¹H-NMR and ¹³C-NMR shift values within ISIS™/Draw
What is PredictNMR? How to order Screenshots Download a free demo	What is PredictNMR? UpSol PredictNMR for ISIS™/Draw provides the chemist with the automatic prediction of 13C NMR and 1H NMR chemical shifts of an excellent quality. It is designed as Add-In to the well-known ISIS™/Draw structure drawing program. Draw your structure of interest with ISIS™/Draw then predict 13C and 1H NMR chemical shifts with the PredictNMR 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
	Please send an e-mail to info@upstream.ch if you would like to purchase a copy or to obtain an individual quotation.


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