When molecules in solution are placed in an anisotropic environment, residual dipolar couplings (RDCs) can be observed in a NMR spectrum. [1] Using the magnitude of the measured RDCs, the angle and distance between two nuclei can be determined. [1] As previously reported, RDC NMR has been used to determine the stereochemistry of small organic molecules. [3] Previous studies have focused on determined one stereoisomer from many theoretical options. [1,2,3] One limitation of using RDCs to determine the structures of molecules is that they cannot provide a measure of the error in the three-dimensional structure coordinates determined as is done in X-ray crystallography.[4] This research will compare the RDCs of many stereoisomers of steroid compounds and determine how well the methodology can distinguish their stereochemistry. The percent error in assignment of the stereocenters in the steroids will be compared to the percent error in the measured RDCs to determine an acceptable standard for the confidence of structures determined by RDCs.

Error analysis of solution state three-dimensional structures determined using residual dipolar coupling NMR

2019 Spring National Meeting

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