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ACD/Labs Blog

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.

Reliable structure verification of candidate molecules is at the very core of any successful chemical discovery or development program. NMR provides unprecedented levels of information for unraveling the actual structure of compounds, and is an essential tool for chemists to confirm that they made what they intended to make. Read on to learn about ACD/Labs' efforts in the area of structure verification.

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.

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.

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.

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

Feng et al investigated the chemical constituents of N. tabacum leaves by a dereplication procedure, which resulted in the isolation of a novel compound, nicotabin A, molecular formula C21H28O7.

Zhao and coworkers had been studying the secondary metabolites of Biscogniauxia sp. They isolated a diisoprenyl-cyclohexane-type meroterpenoid dimer with a new skeleton, Dimericbiscognienyne A (molecular formula C32H40O6).

Yaouba et al reported the isolation and phytochemical investigation of the constituents of Aspilia pluriseta Schweinf and Aspilia mossambicensis. They isolated, identified and comprehensively investigated compound 1, molecular formula C21H30O3.