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ACD/Labs Blog

Mikhail Elyashberg
E. Ioannou et al have developed an integrated metabolomic platform for the identification of known compounds and detection of new metabolites at the early stages of phytochemical analysis. Vagiallene was isolated through a series of chromatographic separations, molecular formula C15H15Br2O5.

Mikhail Elyashberg
Spirobisnaphthalenes are a relatively new and rare family of secondary metabolites. Their core structure usually consists of two bicyclo[4.4.0]decane units, connected with one another through at least one spiro center. The reported compound is a novel symmetric spirobisnaphthalene with a unique structural feature. Spiroaxillarone A, molecular formula C19H12O6.

ACDLabs
This article examines the use of ACD/Structure Elucidator to facilitate the teaching of NMR spectroscopic principles and its application in de novo structure elucidation of large complex organic molecules in an upper level organic chemistry class.

Yalda Liaghati
There are numerous ways that the 3D structure of a molecule can be elucidated, including the use of our own ACD/Structure Elucidator software. I had the chance to sit down with Dimitris Argyropoulos, our NMR Business Manager, after SMASH 2019 and discuss 3D structure elucidation and the technology involved in its current and future use.

Mikhail Elyashberg
Chloraserrtone A, a new sesquiterpenoid dimer with two lindenane-type sesquiterpenoid monomers bridged by two six-membered rings, was isolated from Chloranthus serratus by Bai et al. It represents the first lindenane-type sesquiterpenoid dimer with an extremely unique skeleton, molecular formula C3H36O9.

ACDLabs
CASE (computer‐assisted structure elucidation) first appeared in the late 1960s but really gained traction in the 1990s as more information‐rich 2D NMR experiments were developed. In this article, we discuss the strategies of CASE for small organic molecules in solution. Cognitive grounds and the principal CASE flow‐diagram, as well as the main obstacles impeding structure...

Dimitris Argyropoulos
An unexpected synthetic product coming from Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP) in Berlin, from the lab of Dr. Marc Nazaré. The dataset was provided to ACD/Labs as part of our Structure Elucidation Suite Challenge. The product was isolated after a reaction and it was found by HR-MS to have a molecular formula of C14H13N3O.

Mikhail Elyashberg
The Penicillium sp. KFS28 fungus was isolated from a bivalve mollusk, Meretrix Lusoria, from the Haikou Bay in China. The EtOAc extract of the fermentation broth was processed by the authors who isolated and identified four new paxilline-type indole-terpenoids. Compound 1 has the molecular formula C28H35NO6.

Mikhail Elyashberg
Goudou at al described the isolation of a novel metabolite, orbicularisine, from the tropical bivalve Codakia orbicularis living in seagrass beds, molecular formula C13H10N2O5S.