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3D conformational and configurational analysis from NMR spectra

3D data analysis based on various forms of NMR experimental data input such as NOEs, RDCs, Js, and chemical shifts.

Download Mnova for a 45-Day Free Trial of Mnova StereoFitter

A license of Mnova NMR (version ≥14.1.1) is required for Mnova StereoFitter! 

Download the applicable installer and load it into Mnova (follow the menu path: File > Open).
New Features

What’s new in Mnova StereoFitter 1.1.7?

  • StereoFitter 1.1.7 supports Orca 6.0
  • Alignment Tensors information in StereoFitter Results Table:  When StereoFitter is executed with anisotropic data (RDC (Residual Dipolar Coupling), RCSA (Residual Chemical Shift Anisotropy), or PCS (Pseudocontact Shift)), the Alignment Tensors information is displayed at the end of the Couplings Tree, featuring two sections:
    • Alignment Tensors parameters: Alignment tensor in the molecular frame, Eigenvalues (Axx’, Ayy’, Azz’), Principal Frame, Axial Component, GDO, Asymmetry Parameter, Rhombicity Component, Rhombicity, Q, Q(error scaled).
    • Angles: Beta, cos(Beta).
  • Support of anisotropic data from different alignment media: StereoFitter Results table visualizes each group of values on its corresponding tab.
StereoFitter

Benefits

Computes the probability of 3D structural configurations and/or conformations.

Selects the simplest model for you.

Results are presented in order of best fit.

Various formats of external structure files are compatible: SDF; XYZ; MAE.

Chemical shifts can be computed within StereoFitter using DFT.

StereoFitter

Features

Computes the probability of 3D structural configurations and/or conformations

  • 3D conformations can be calculated from the 2D structure.
  • Sets of 3D conformations can be interactively viewed, aligned, overlayed, and filtered by energy level.
  • Stereoisomers can be computed from any 2D structure with ambiguous stereo centers.
  • All types of measured constraints can be used in one 3D calculation for more accuracy and precision.
Mnova-StereoFitter-features

Conformational/configurational analysis using NOEs

For NOEs, distances are easily calculated from measured cross-peak volumes with a single click.

You can find an example in the Mnova StereoFitter manual, using NOEs to determine the 3D structure from a set of conformers.

Mnova-StereoFitter-features

Conformational/configurational analysis using RDC’s and predicted chemical shifts

For RDCs, automatically calculate RDC values from isotropic and anisotropic spectra.

You can find an example in the Mnova StereoFitter manual, using RDCs and predicted chemical shifts to determine the 3D structure from a set of stereoisomers.

Mnova-StereoFitter-features

DFT Calculations

For chemical shift prediction, DFT calculations can be carried out within StereoFitter. A separate DFT Predictor license is required for running these calculations. The DFT Predictions section of the ribbon contains tools to predict 1H or 13C chemical shifts using results from a server-based DFT program.

You can find more information in the manual.

Mnova-StereoFitter-features
Latest StereoFitter news

A Symphony of NMR Data: Enhancing Structural Elucidation

Liquid-state NMR plays a pivotal role in resolving the structural mysteries of molecular compounds across diverse fields such as synthetic organic and inorganic chemistry, as well as medicinal chemistry.

Read more
Webinar - Pharmaceutical Molecule Characterization and Structure Analysis

Webinar | Pharmaceutical Molecule Characterization and Structure Analysis

Dr. María Victoria Silva Elipe, Process Development Scientific Associate Director, will be leading an insightful conversation on Practical Measurements Strategy of Anisotropic RDC Data for Stereochemical Characterization of Molecules. Followed by Dr. Ikenna Ndukwe discussing Mnova CASE-3D Methodology and DFT Combine for Unambiguous Structure Analysis of AMGEN APIs. We will have Professor Armando Navarro-Vázquez, who will speak about StereoFitter. Practical multiparametric NMR stereochemical analysis and will provide some recommendations and novelties.

Read more
IntroWebinar - Introducing Mnova StereoFitter, an integrated workflow for conformational and configurational analysis of small molecules in solution

Webinar – Solve 3D structural challenges with Mnova StereoFitter

This webinar will demonstrate a new capability for chemists to elucidate 3D structure of their molecules for themselves, using a comprehensive set of tools integrated together as a plugin for Mnova NMR.  Using readily available NMR constraints it will be shown how simple it is to extract a best-fit from a set of conformers or stereoisomers in a very short amount of time.

Read more
StereoFitter

Videos

Help & Resources

Guides & Manuals

Mnova StereoFitter - manual

Videos & Webinars

Webinar | Pharmaceutical Molecule Characterization and Structure Analysis Webinar - Solve 3D structural challenges with Mnova StereoFitter Mnova Tip 24 - Generation of conformational ensembles all at once Mnova Tip 22 - Diastereoisomers Generation

Resources

StereoFitter: How to use J-couplings A Symphony of NMR Data: Enhancing Structural Elucidation

Publications

Application of anisotropic NMR parameters to the confirmation of molecular structure Computer-Assisted 3D Structure Elucidation Unequivocal determination of complex molecular structures using anisotropic NMR measurements
StereoFitter

Related Applications

Academic, Government & Industrial

Target Audience

Organic Chemists
Researchers
Computational Chemists
StereoFitter

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