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ACD/Labs Blog

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.

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.

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).

Mikhail Elyashberg
Ni et al investigated Cephalotaxus mannii Hook f. which led to the isolation of three new diterpenoids, namely, mannolides A−C, and two new Cephalotaxus troponoids. We used the example of Mannolide A (molecular formula C20H24O5) to challenge our ACD/Structure Elucidator Suite software.

Mikhail Elyashberg
From investigating the constituents of Sarcandra glabra, P. Wang et al isolated a pair of structurally-related terpene lactones, sarglaperoxides A and B. The original experimental data related to Sarglaperoxide A (molecular formula C23H28O5) were used to challenge ACD/Structure Elucidator Suite and determine if the software could reliably elucidate this novel structure.

Mikhail Elyashberg
Bautista et al reinvestigated the chemical composition of S. amarissima. As a result, Teotihuacanin (molecular formula C20H20O6), an unusual rearranged clerodane diterpene with a new carbon skeleton containing a spiro-10/6 bicyclic system, was isolated from the leaves and flowers of Salvia amarissima.