ACD/Labs Blog

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.

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.

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.

Ruthmycin (molecular formula C₂₁H₂₂O₇) possesses an unprecedented signature C3 bridge and a corresponding fused six-member ring. In the context of known frenolicin-type scaffolds, the presence of a C-3/C-4 double bond is also unprecedented.

Callyspongiolide Macrolides have been reported from various marine macroorganisms, but are especially prominent for marine sponges. Many macrolides display potent anti-proliferative properties against cancer cells, making them promising leads for the development of new chemo-therapeutic agents. Due to their unusual structures and pronounced bioactivity, these compounds continue to be exciting targets for realizing a total...

Tronoharine was isolated in a small amount as a minor alkaloid from a sample of T. corymbosa and given a proposed structure. In a more recent work, it was obtained in a more significant amount, which enabled the authors to reevaluate the previously proposed structure. Structure Elucidator Suite was used to confirm the newly proposed structure of Tronoharine ((molecular formula C₂₁H₂₄N₂O₂).

Zhao et al isolated two novel rearranged triterpenoids from the leaves and twigs of A. chensiensis.—Spirochensilides A and B. The spectroscopic data used to elucidate the structure of Spirochensilide A (molecular formula C₃₀H₄₂O₅), a compound containing unprecedented spiro-[5,6]system, were used to challenge ACD/Structure Elucidator Suite.

S.P. Wong  et al investigated the alkaloid content of K. arborea Blume, and reported the isolation and structure determination of a new pentacyclic monoterpenoid indole alkaloid, Arboridinine (molecular formula C₁₉H₂₂N₂O), characterized by an unprecedented molecular skeleton.

Two heterodimers comprising an anthraquinone moiety linked to a 3-methylbenzodihydroisocoumarin unit were isolated from P. kaurabassana tubers. The NMR spectroscopic data presented therein were used by us to challenge the ACD/Structure Elucidator system, by attempting to successfully elucidate structure 1 (molecular formula C₃₁H₂₄O₁₀).

Fan et al isolated two PPAPs, Garcimulins A and B, including a pair of enantiomers [(+)-Garcimulin A and (-)-Garcimulin A)] with the unique caged tetracyclo[5.4.1.11,5.09,13]tridecane skeleton from the leaves and twigs of G. multiflora. The spectroscopic 1D and 2D NMR data used by the authors for structure elucidation of Garcimulin A (molecular formula C₃₈H₅₀O₆) were input into ACD/Structure Elucidator Suite.