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NMRPredict:
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Stereochemistry - Triterpene example
Look at the triterpene molecule below. Atoms 30 and 31 should be predicted very differently because of stereochemistry. However, if stereochemistry
is not taken into account (as in this screen shot) both atoms are predicted at 27.4 ppm. As soon as stereochemistry is turned on in NMRPredict (see the result below) atoms 30 and 31 are predicted more than 10 ppm apart. NMRPredict is intelligent enough to evaluate each query molecule and decide whether stereochemistry should be used during prediction or not. |