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ACD/Labs Blog

Mikhail Elyashberg
After reverse-phase fractionation of Aspergillus sp., a new nitro depsi-tetrapeptide diketopiperazine, waspergillamide A (molecular formula C20H24N4O7), was isolated along with the known metabolites. The structure elucidation of it is described here.

Mikhail Elyashberg
Delicoferone A The fungi that colonize and reproduce in animal excrements are called Coprophilous fungi. They have specifically adapted to colonize in that environment, however, they can also be found on plants and soils when their spores are dispersed there. Jayanetti at co-workers [1] investigated cultures of such a fungus, the ex-type strain of Delitschia...

Mikhail Elyashberg
The fungus Phomopsis sp. TJ507A was recently analyzed by Hu and co-workers. Two functionalized ergostane-type steroids, phomopsterones A and B were isolated. Phomopsterone A (molecular formula C29H42O6) was chosen for challenging Structure Elucidator.

Mikhail Elyashberg
Y.-B. Zhang and co-workers reported four novel matrine-based alkaloids, sophalines A-D. Their structures were elucidated using spectroscopic methods and single-crystal X-ray diffraction. We used the Spectroscopic data for Sophaline C (molecular formula C21H26N2O2) to challenge Structure Elucidator.

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.

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).

Patrick Wheeler
We’ve been doing a lot of thinking about the value of Computer Assisted Structure Elucidation (CASE) around here lately. There’s a good reason for that: we’ve been doing a lot of work on CASE for the last 18 years, and the work is only accelerating. So it’s worthwhile to reassess every now and then. Much goes into improving software like this to take on ever-more complex tasks, and to do those tasks ever more effectively.

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.