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. The application of anisotropic nuclear magnetic resonance (NMR) parameters for the correctstructural assignment of small molecules requires the use of partiallyordered media. Previously we demonstrated that the use of P3D simulationsusing poly(γ-benzyl-L-glutamate) (PBLG) as an alignment medium allows for the determination of the correctdiastereomer from extremely sparse NMR data. Through the analysis of thestructural characteristics of small molecules in different alignment media, here we show that when steric or electrostatic factors dominate thealignment, P3D-PBLG retains its diastereomer discrimination power. We alsodemonstrate that P3D simulations can define the different conformations of a flexible small molecule from sparse NMR data.

Extending the applicability of P3D for structure determination of small molecules