Prediction of the structure of nobilisitine a using computed NMR chemical shifts.

1H and 13C NMR computed chemical shifts are determined for eight diastereomers of the originally proposed structure of nobilisitine A, which has recently been shown to be incorrect. On the basis of comparison of the computed chemical shifts with those reported experimentally, we predict that the true structure of nobilisitine A is likely the diastereomer shown here or its enantiomer.