Stereochemical Analysis of Natural Products: Bisindole Alkaloids of the <i>Strychnos-Strychnos</i> Type.

ABSTRACT: Results of the high-level computational study of 12 bisindole alkaloids of the Strychnos-Strychnos type are reported in addition of that of five retuline-like monomers frequently encountered in moieties constituting dimeric alkaloids. Based on the comparison of theoretical and experimental NMR chemical shifts, a detailed conformational survey of these stereochemically rich natural products containing multiple asymmetric centers was performed. Our original methodology is based on searching multiple conformational states, geometry optimization, and high-level NMR calculations at the DFT level. Taking into account all known experimental chemical shifts together with their calculated values in the natural products under study, a correlation estimate of NMR chemical shifts was performed

SUBMITTER: Grigoriev DA 

PROVIDER: S-EPMC12786145 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature