- NMRFAM is developing a protocol for structural analysis of complex natural products to include Residual Dipolar Couplings (RDCs) in addition to NOE and the J-based analysis. For certain compounds, the use of only later two leads to more than one solution structure, and this ambiguity can be lifted if RDCs are added to the analysis.
- Additionally residual chemical shift anisotropy (RCSA) has been explored as a complementary tool to the application of RDCs to the structural analysis of small molecules.
- One bond CH RDCs can be used as constraints to generate more realistic structural models of natural products in force-field programs like XPLOR-NIH, since QM methods may fail to generate the conformations sampled in solution by large, complex systems. These models in turn can filtered by different sets of RDCs to deduce the correct configuration of dozens of chiral centers of these molecules.