(-)-Amarbellisine is none other than (-)-montanine: A CASE-3D and dereplication NMR study
MMFF94s conformational ensembles. DFT chemical shielding computations and StereoFitter JSON output files.
Steps to reproduce
1. Conformational ensembles were obtained using the GMMX conformational search tool in the Mnova StereoFitter program. 2. Structures were exported and DFT optimized with Orca 5.0.3 3. Chemical shieldings were computed using Orca 5.0.3 4. StereoFitter input files were written from experimental NMR chemical shifts 5. Populations of DFT ensembles were computed using the CASE-3D methodology using the StereoFitter program. 4. NMR experimental shifts were fit to the computed DFT ensembles using Mnova StereoFittter.
Conselho Nacional de Desenvolvimento Científico e Tecnológico