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Originally published in 2008, the underlying essence of a structure elucidation process is to structurally distinguish an unknown from a set of possible isomers. This is evident by the number of possible isomers for a given molecular formula. The chart below divides isomers into three groups: Structural/Constitutional/Regio, Spin and Stereo/Spatial isomers. Wikipedia links are included...

The structure of Verrucosin C (C29H41O7S−) was quickly and unambiguously elucidated using Structure Elucidator in fully automatic mode. This was possible due to the comprehensiveness of the initial data set provided, including 2D NMR spectroscopic data.

Toronto, CANADA (Nov. 1, 2021)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced the much-anticipated release of the first commercial browser-based NMR processing software, Spectrus JS. Announced in March 2021, Spectrus JS brings NMR processing tools users know and love from the desktop to the browser. Users can securely process...

Deformulation, breaking down drug products into components is vital but traditionally slow and complex. Modern workflows integrate LC/MS, GC/MS, automation, and centralized databases to streamline analysis, boost reproducibility, and accelerate decisions. ACD/Labs software helps scientists cut effort, improve accuracy, and stay competitive.

Our structure elucidation of Myrtinol E (molecular formula C20H20O7) confirmed the structure proposed by the authors, but found two pairs of chemical shifts that were incorrectly assigned. This is a consequence of the fact that the new structures described have not been verified by predicting chemical shifts using empirical or DFT methods.

Predicting pKa isn’t just computational, it’s about understanding chemical behavior. Learn about the science behind pKa, how different pKa predictors work, and how ACD/Labs’ tools help chemists and regulators anticipate molecular behavior before synthesis or testing begins.

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.