ACD/Labs Blog

Coniothyrione is a natural product with a molecular formula of C₁₄H₉ClO₆. The ratio of the number of heavy atoms to hydrogen is 2.3 indicating an especially challenging structure elucidation.

Aquatolide is a humulane-derived sesquiterpenoid lactone isolated from Asteriscus aquaticus. The structure of aquatolide (molecular formula C₁₅H₁₈O₃) contained an extremely rare ladderane substructure.

In a search for novel anti-inflammatory bioactive drug leads from this plant, Su at al isolated from its roots a novel tetrahydrofuran lignan named zanthplanispine, molecular formula C₂₁H₂₂O₈.

In the study conducted by Chen et al manginoids A−G were isolated from G. mangiferae, and their structures elucidated. Manginoid A was assigned the molecular formula C₁₇H₂₂O₅ based on its HR-ESI-MS spectrum, with a sodium adduct molecular ion peak at m/z 329.1378.

In the search for novel MT receptor agonists from natural sources, Geng at al used LC-MS to study U. rhynchophylla,, resulting in the isolation of two pairs of dimeric isoechinulin-type enantiomers, (±)-uncarilin A and (±)-uncarilin B. Here we discuss the structure elucidation of uncarilin A (molecular formula C₃₈H₄₂N₆O₄).

The ethyl acetate layer of T. matsutake was fractionated and purified by repeated chromatographic methods to yield the white powder matsutakone, molecular formula C₂₈H₄₄O₄. The structure of Structure of matsutakone was elucidated from its molecular formula and 1D and 2D NMR data shown in Table 1, which were used by us for challenging ACD/Structure Elucidator.

During screenings for new secondary metabolites from fungi originating from the South China Sea, Luo and co-workers isolated 10 anthraquinone compounds, including eight new anthraquinones regarded as emodacidamides A−H. Structures of these compounds were elucidated, and the NMR data utilized for the structure elucidation of emodacidamide A (molecular formula C₂₁H₁₉NO₈) were used by us to challenge ACD/Structure Elucidator.

Wang et al. reported the discovery of 12 new analogs of abyssomicin as metabolites of the Streptomyces species. Amongst them Abyssomicin W (molecular formula C₂₀H₂₆O₈) has an 8/6/6/6 tetracyclic core. Spectroscopic data of this compound were used to challenge ACD/Structure Elucidator Suite.

Chen et al have been looking for novel secondary metabolites from Trichoderma gamsii, a plant endophytic fungus. As a result of this a new polyketide trichoderpyrone (molecular formula C₁₅H₁₇NO₅), containing a unique cyclopentenone−pyrone hybrid skeleton was isolated and its structure was determined by detailed analysis of NMR data.

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.