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ACD/Labs Blog

Mikhail Elyashberg
Oberlies and co-workers isolated a new natural product, Wheldone (molecular formula C25H34O6). Its structure was elucidated by one- and two-dimensional NMR and mass spectrometry. We used data from this article to challenge Structure Elucidator Suite.

Mikhail Elyashberg
Okeke et al. reported the isolation of a novel catechol, Setosol (molecular formula C15H16O5). They acknowledged that this structure was unique amongst natural products, and such a ring system also appeared to be unknown amongst synthetic compounds. Considering the unusual properties of the structure, Bates et al. performed its verification and subsequent structure revision. Structure Elucidator Suite confirmed the structure revision through a comparison of NMR spectra of Setosol with those corresponding to the structure.

Mikhail Elyashberg
In a 2023 article published in Eur. J. Org. Chem, the incorrect structures of two natural products and their subsequent reassignment was discussed. Here we discuss how Structure Elucidator Suite was used to verify these structures.

Sherry Myles
Structure elucidation and verification are at the heart of chemical R&D workflows from discovery through development and into manufacturing. As scientists strive to innovate at unprecedented rates, how can we ensure that this does not come at the cost of accuracy, reliability, and scientific integrity? Join us as we bring together experts from some of...

Mikhail Elyashberg
The structure of Boerelasin B (molecular formula C29H35NO4) was determined from 1D and 2D NMR spectra as well as by comparison of the spectroscopic data with those of a known similar structure isolated from the same fungus. The NMR data obtained were used by us for challenging Structure Elucidator Suite.

Mikhail Elyashberg
The structure elucidation of norflavicansone, a proton-deficient metabolite, was carried out using CASE and DFT calculations with Structure Elucidator Suite.

Sarah Srokosz
NMR spectroscopy's versatility as both a qualitative and quantitative tool makes it indispensable in modern analytical laboratories. Explore a selection of the sophisticated capabilities of NMR data and how ACD/Labs’ portfolio of software for NMR data analysis enhances these workflows.

Mikhail Elyashberg
The 1H NMR spectrum of Hectoramide B (molecular formula C34H50N4O7) was remarkably similar to that of the previously determined structure of hectoramide A. This posed a difficult structure elucidation, but by introducing minor structural constraints into Structure Elucidator Suite, this challenging problem was solved in a few minutes (in this case using the IR spectrum).

Mikhail Elyashberg
The structure of janthinolide A was established using MS spectrometry in combination with 1D and 2D NMR data (molecular formula C23H32N2O7), however it was later amended with the use of Structure Elucidator Suite combined with DFT based NMR chemical shift prediction.

Mikhail Elyashberg
The authors identified the structure of Salvicatone A in two stages, the second step being the use of Structure Elucidator Suite to validate the proposed structure.