I-Lab NMR Searching and Prediction

NMR searches or predictions can be conducted on :- Click on either the I-Lab button (bottom left) or the I-Lab menu option at the top and hold your mouse over 1 NMR

Click on the appropriate option
to conduct either a Search
or a Prediction.		  

NMR Search

Clicking on one of the search options produces a query box.

If you have drawn a structure then the
Structure options tab is displayed    

You can choose between:

  
If None is chosen then the
Common tab is shown
where you can enter
non structural data.

Fill in your search terms
then click on OK 		 

 
If the search retrieves a hit then this is displayed in a separate window.

Chemical shifts, coupling constants and references are displayed in the window.

NMR Prediction

If you choose to predict an NMR then a window will first appear.

For HNMR and CNMR it may ask
if you wish to choose one of the
demo or example database.

 
HNMR also allows you to
choose the frequency		  
The others have no other
parameter options 		 

Do Not click a box - just click on OK

N, P and F NMR Prediction

The results are displayed showing Chemical Shifts and Coupling Constants

C and H NMR Prediction

A window will appear with
your query structure

Click on View		 

This should open up the ACD/Labs Viewer - with the structure in its own box - for example the CNMR prediction....

...or the HNMR prediction

Note that, by moving the mouse over a peak or an atom in the structure, the corresponding atom or peak is highlighted.

The menu items and icons along the top allow you to change the display - such as zoom in and show chemical shifts...

The Show menu also allows you to see the Chemical Shifts or Coupling Constants as a table.
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For more information on using the other features of I-Lab, click on the appropriate link below.

ChemSketch Generating a Name
Generating a Structure from a Chemical Name Physical Property Searching and Prediction