I Lab Services 

The uncertainty of the predicted coupling, based on 95% confidence limits for the structure 

fragment.  Note that this is usually larger than the uncertainty of the predicted chemical 

shift. 

4.5 FNMR Predictor 

ACD/FNMR Predictor accurately calculates 

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F NMR chemical shifts and coupling constants for 

many typical chemical structures containing F.  It uses parameters gleaned from its internal 

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F 

database, which contains over 29,300 chemical shifts and 20,600 coupling constants for over 

13,800 structures. 

The resultant table of chemical shifts includes the following information: 

The type of nucleus giving rise to the nuclear magnetic resonance (here, it is 

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F); 

The number of the atom in the structure which gives rise to the predicted shift; 

The value of the predicted shift; and 

The uncertainty of the predicted shift, based on 95% confidence limits for the structure 

fragment. 

The table of coupling constants displays: 

The type of nucleus giving rise to the nuclear magnetic resonance coupling ( here, it is 

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F); 

The numbers of the two atoms in the structure which give rise to the coupling; 

The value of the predicted coupling; and 

The uncertainty of the predicted coupling, based on 95% confidence limits for the structure 

fragment.  Note that this is usually larger than the uncertainty of the predicted chemical 

shift. 

4.6 NNMR Predictor 

ACD/NNMR Predictor accurately calculates 

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N NMR chemical shifts and coupling constants for 

many typical chemical structures containing N.  It uses parameters gleaned from its internal 

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N 

database, which contains over 18,500 chemical shifts and 4400 coupling constants for over 8,000 

structures. 

The resultant dialog box displays the query structure and the table of calculated chemical shifts 

and coupling constants. 

The table of chemical shifts includes the following information:  

The type of nucleus giving rise to the nuclear magnetic resonance; 

The number of the atom in the structure which gives rise to the predicted shift; 

The value of the predicted shift; and 

The uncertainty of the predicted shift, based on 95% confidence limits for the structure 

fragment. 

The table of coupling constants display: 

The type of nucleus giving rise to the nuclear magnetic resonance coupling; 

The numbers of the two atoms in the structure which give rise to the coupling; 

The value of the predicted coupling. 

ACD/I Lab via ChemSketch  

User's Guide 

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