Computational NMR Structural Revision of Marinoaziridines A and B

Published: 21 November 2024| Version 3 | DOI: 10.17632/dksvmygxnv.3
Contributor:
Armando Navarro-Vazquez

Description

Mnova file with GMMX conformational searches webcocon (https://cocon.nmr.de/) input file and sdf generated structures DFT Orca computations StereoFitter input (.txt ) and output (.json) files Chiroptical Gaussian16 computations

Files

Steps to reproduce

1. Published correlations (10.1016/j.chembiol.2015.07.014) were fed into webcocon (cocon.nmr.de) and generated structures were examined individually 2. The selected structures were drawn in ChemDraw and pasted into MNova/StereoFitter. A GMMX conformational search was performed. 3. Structures were DFT optimized and shieldings computed 4. Linear relationships were built using published strychnine data 5. Shieldings were fit using the StereoFitter software

Institutions

Categories

Chemistry, Nuclear Magnetic Resonance

Funders

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