ACD/Labs Blog

Song et al investigated the chemical constituents of the fruit of S. incarnata. They isolated five novel spirocyclic compounds, spiroschincarins A−E, featuring a unique 1-oxaspiro[6.6]tridecane moiety. Their structures, with absolute configurations, were determined by extensive spectroscopic studies. The structure elucidation of spiroschincarin A (molecular formula C₃₁H₃₈O₁₁) from NMR data was used for challenging ACD/Structure Elucidator.

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.

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...

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.

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.

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.

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.

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.