Use NMR to confirm the 3D structure and stereochemistry of your small / medium size molecule
Mspin is a new multiplatform software tool for the computation of NMR related molecular properties starting from 3D molecular structure.
Mspin can compute Scalar Coupling Constants, NOE’s enhancements and Residual Dipolar Coupling Constants, incorporating several algorithms for each calculation.
Scalar coupling constants, in particular vicinal (3J) couplings, are widely used in NMR for the determination of relative stereochemistry and preferred conformation of molecules. A number of different empiric equations to correlate the dihedral angle with the 3J values have been proposed, the Karplus equation being the most famous.
The NOE (nuclear Overhauser effect) experiment is also extensively used, primarily, to define the stereochemistry within a molecule. Unlike scalar couplings, its mode of operation relies on the direct, through-space interaction between nuclei, and is independent of the presence of through-bond couplings.
The residual dipolar coupling (RDC) is able to provide global orientations between remote internuclear vectors. RDC have been widely used for the analysis of proteins and nucleic acids, but to a lesser extent in the small molecules area.
The strong relationship between vicinal 3JH-H coupling constants and the HCCH dihedral angle is a very valuable tool for the determination of stereochemistry in organic compounds
The NOE module uses the full relaxation matrix method (CORMA) to calculate NOE intensities from internuclear distances.
Residual Dipolar Coupling experiments can be analyzed, and alignment tensors determined with Mspin from experimental datasets
