ACD/Labs Blog

Gao et al isolated, amongst others, Cascarinoid A, the first example of a crotofolane diterpenoid alkaloid, molecular formula C₂₈H₃₁NO₅.

Zhao and coworkers had been studying the secondary metabolites of Biscogniauxia sp. They isolated a diisoprenyl-cyclohexane-type meroterpenoid dimer with a new skeleton, Dimericbiscognienyne A (molecular formula C₃₂H₄₀O₆).

Yaouba et al reported the isolation and phytochemical investigation of the constituents of Aspilia pluriseta Schweinf and Aspilia mossambicensis. They isolated, identified and comprehensively investigated compound 1, molecular formula C₂₁H₃₀O₃.

El-Elimat et al reported five new and one known meroterpenoids, including the discovery of a novel ioxa[4.3.3]propellane metabolite neosetophomone A that incorporates a 3-methyl-2,3-dihydrofuran bridge into a 5,6 tricyclic 2-hydroxycyclopent-2-en-1-one/tetrahydropyran ring system, molecular formula C₂₄H₃₂O₅.

Zhou et al isolated three novel diterpenoids with an unprecedented 2,3:5,6-di-seco-grayanane carbon skeleton. Rhodomollacetal A was obtained as colorless prisms, molecular formula C₂₁H₃₂O₇.

As a part of an ongoing research for SNTs from Schisandra micrantha, a minor SNT featuring a complex tetracyclo[5.4.0.02,4.03,7]undecane-bridged system, termed lancolide E, was isolated by Shi et al, molecular formula C₂₉H₃₂O₁₀.

The spectroscopic data presented for the structure elucidation of Actinobenzoquinoline (molecular formula C₁₉H₁₈N₂O₄) were used to challenge ACD/Structure Elucidator.

5α-cyprinol sulfate was isolated from a methanolic extract of fish bile (Cyprinus carpio) after separation by preparative LC. The molecular mass and the presence of a sulfate group were revealed by ESI–MS/MS in the negative mode, and the molecular formula of the compound was determined as C₂₇H₄₈O₈S.

Investigation of Cystodytes resulted in the isolation of five pyridoacridines, including shermilamines D and E. The structure of another compound, cycloshermilamine D, also isolated from the same tunicate in minute amounts (0.4% of the crude extract) was determined by Koren-Goldshlager et al, molecular formula C₂₁H₁₆N₄OS.

Oroidin (C₁₁H₁₀Br₂N₄O) is a highly proton-deficient bromopyrrole isolated from the sponge Agelas oroides. A CASE solution to this problem was chosen for testing the capability of DFT based NMR chemical shift prediction to distinguish the correct structure when empirical prediction methods fail to suggest the structure reliably.