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Stereochemistry - 7 membered ring

These 7-membered ketones have been selected to demonstrate the capabilities of the stereo recognition implemented into NMRPredict.

From a "flat" basis, with no consideration given to stereochemistry, two exact matches exist in the database (this can be seen under "Exact Structure"). However it can be seen that the HOSE code uses only the one correct stereoisomer for prediction.

It should also be noticed that the Neural Network is also able to correctly reproduce the trends induced by changing the stereochemistry, even at ring carbons C4 and C5 (corresponding to C4/5 and C6/7 in the picture below).