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StereoFitter,

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).

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

Mnova-StereoFitter-features

Conformational/configurational analysis using NOEs

Mnova-StereoFitter-features

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

Mnova-StereoFitter-features

DFT Calculations

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.

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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.

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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.

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StereoFitter

Videos

StereoFitter

Related Applications

Academic, Government & Industrial

Target Audience

Organic Chemists
Researchers
Computational Chemists
StereoFitter

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