A multiplatform software tool for the computation of NMR related molecular properties starting from 3D molecular structure
The application can predict Scalar Coupling Constants and nOe’s enhancements. Also used for the analysis and prediction of anisotropic properties such as Residual Dipolar Couplings (RDC’s) as well as the analysis of ab initio NMR computations.
An integrated platform for the prediction and analysis of several NMR properties.
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Predict NMR properties that are essential in the stereochemical analysis of small molecules.
NMR in aligned media
Configurational and conformational analysis through the use of anisotropic NMR observables such as RDCs, RCSAs, or even quadrupolar splittings and pseudocontact shifts
NOE intensities from internuclear distances
A module for the prediction of NOE/ROE intensities from single structures or conformational ensembles using the full relaxation matrix method.
Prediction of vicinal coupling constants
A chemically intelligent module for the prediction of scalar couplings from 3D structures with the possibility of deployment of new parameters sets and even full equations through a rich chemical information API.
- Determination of relative configuration in small molecules
- NMR in anisotropic media
- Conformational analysis
- Development of new scalar couplings empirical equations