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ACD/Labs Blog

Mikhail Elyashberg
4-Bromobenzoic-biscognienyne A (molecular formula C23H25O4Br) is relatively simple but its elucidation was chosen as a demonstrated approach, using ACD/Structure Elucidator, in situations where several equiprobable user assumptions ("axioms") should be checked to determine the right structure.

Mikhail Elyashberg
Monoterpene Indole Alkaloids (MIAs) are found in Alstonia scholaris R. Br. (Apocynaceae) which originates in South Asia. People in the area have been using the bark and leaves as traditional medicines. Zhu and co-workers successfully isolated a new MIA, Alistonitrine A (molecular formula C21H25N3O3), which possesses an unprecedented caged monoterpene indole skeleton.

Sanji Bhal
We still find it a thrill when we bump into someone who says “ACD/Labs…are you the ones who make ChemSketch?”, and they then go on to regale us with a story about when/where they were using the software. As one of the most basic software requirements for scientists—a tool that helps them document and communicate their science in chemical structures—ACD/ChemSketch is often one of the first pieces of software they will use in their career, which means there is often nostalgia attached to its use.

Mikhail Elyashberg
Fei and co-workers4 isolated Euphorikanin A (molecular formula C20H26O3), a structurally novel diterpenoid lactone with an unprecedented carbon skeleton featuring a unique tetradecahydrobenzo[cd]-cyclopropa[f ]azulene. Its structure was determined by spectroscopic methods and confirmed by single crystal X-ray analysis.

Mikhail Elyashberg
Structures of ciliatonoids A-C, complete with absolute stereochemistry, were characterized by spectroscopic data, X-ray crystallography, and electronic circular dichroism (ECD) analysis. To challenge ACD/Structure Elucidator Suite, Ciliatonoid A (molecular formula C26H32O5) was used. It featured an unprecedented limonoid architecture by way of a very unique cis-fused central motif (in red).

Mikhail Elyashberg
Wan et al isolated and identified three highly modified and biogenetically related diterpenoids including Pepluacetal (molecular formula C22H32O4), which has a novel unprecedented fused-ring skeleton containing cyclopentane and cyclobutane rings which rarely occur in natural compounds.

Arvin Moser
Structure Elucidator Tutorial Freeware: a free software package at the undergraduate and graduate levels This manuscript covers various exercises of using a free CASE (computer-assisted structure elucidation) software application “Structure Elucidator”. The purpose of these exercises is to use elucidation software to quickly explore potential candidates given a set of NMR data and a molecular...

Mikhail Elyashberg
H. Zhang et al observed interesting signals from very minor constituents from F. virosa in their MS analysis. A further fractionation of the fractions returned two extra new alkaloids, one of which, Flueggether A(molecular formula C25H30N2O5), is the first example of Securinega alkaloid oligomers which features an ether bond linkage.

Graham Mcgibbon
There is widespread agreement that going digital will help us manage data better, make us more productive, more innovative and ultimately enable us to make smarter decisions—all the way from the bench to the boardroom. Yet, we remain relatively early in the transition from paper to paperless lab, despite the need for organizations to become more innovative and more competitive.

Mikhail Elyashberg
The authors reported the production and structure characterization of the novel sesterterpene Astellifadiene. Analysis of the 1H-1H COSY, HMBC, and NOESY correlations established the planar structure as an unprecedented 6-8-6-5-membered tetracyclic ring system. The use of NMR analyses combined with the crystalline sponge method facilitated the unambiguous determination of the Astellifadiene structure (molecular formula C25H40).

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