Prediction and analysis of NMR properties from 3D molecular structure

Mspin capabilities include full relaxation matrix of NOESY/ROESY cross peaks intensities, scalar couplings (Karplus and Altona equations), analysis of ab initio computations, and analysis of NMR properties in aligned media and paramagnetic systems such as RDCS, RCSAs, pseudocontact shifts, and residual quadrupolar couplings.

Mestrelab will no longer develop Mspin software.

Of course Mestrelab will continue supporting you if you have an existing Mspin license until full decomission of this product.

We strongly recommend you to try Mnova StereoFitter by clicking on the red button above which already contains most of Mspin features and more!

Contact us if you are interested in any particular 3D structural elucidation tool.

MSpin: 45-day FREE trial

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Download MSpin for a suitable Operating System.

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Open MSpin and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.

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Fill in the form to receive your trial license via e-mail.

Last published version: 22 Jan 2019



Predict NMR properties that are essential in the stereochemical analysis of small molecules.

  • Mspin has been designed by Dr. Armando Navarro-Vázquez to integrate the following modules:
  • MSpin-JCoupling: Prediction of scalar couplings via empirical equations. Includes more than twenty equations, including the well-known proton-proton  Karplus or Altona equations, the proton-carbon Bifulco equation as well as many equations for peptide and protein systems. Go to a quick start guide to Mspin: J-Coupling Module
  • MSpin-NOE: Prediction of NOE enhancements via full-relaxation matrix in different types of experiments such as NOESY, ROESY and some others. Go to a quick start guide to Mspin: NOE Module
  • MSpin-RDC: Analysis of NMR anisotropic properties such as residual dipolar couplings, residual chemical Shift anisotropies as well as residual quadrupolar splittings or pseudocontact shifts. Go to a quick start guide to Mspin: RDC Module
  • MSpin-CST: Analysis of ab initio (DFT, MP2,…) computations from packages such as Gaussian09, Orca, or NwChem. Chemical Shifts and scalar couplings can be easily filtered by type and visualized.



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.

Analysing ab initio NMR computations

A tool to help you in the analysis of ab initio prediction of NMR data such as chemical shieldings, scalar couplings or magnetic susceptibilities.

Mspin Users


  • Determination of relative configuration in small molecules
  • NMR in anisotropic media
  • Conformational analysis
  • Development of new scalar couplings empirical equations
Oxford University

Success Stories

Case Studies

Carnegie Mellon University and Mspin

Three tetranortriterpenoids were isolated as hemiacetals (the C-23 epimeric xylorumphiins M− O (4−6 )), which could not be purified due to the equilibration of the hemiacetal epimers in solution, hence giving complex spectra. In order to enable purification, compounds were acetylated and the R and S epimers could be separated. However, for these C-23 epimers, use of standard NOESY and ROESY techniques did not permit their differentiation, due to long distances between H-23 and protons from the main skeleton. Read More