ACD/Labs Blog

Lee et al have investigated the chemical constituents of the extracts obtained from cultures of the marine-derived fungus Aspergillus sp. SF-5044. This study led to the isolation of new natural products, particularly, an oxepin-containing diketopiperazine-type metabolite named Protuboxepins A (molecular formula C₂₂H₂₃N₃O₃).

Previously Wang et al reported three trace Lycopodium alkaloids, lycojaponicumins A and B with a 5/5/5/5/6 pentacyclic ring system and lycojaponicumin C with a 6/5/5/6 tetracyclic ring system. The same group later described the discovery of structurally unique alkaloid, Lycojaponicumin D (molecular formula was established to be C₁₆H₂₃NO₃), with an unprecedented 5/7/6/6 tetracyclic skeleton formed by an unusual C3-C13 linkage.

An aqueous extract of the roots of I. indigotica has been investigated by Chen and co-workers. In this work, the authors isolated and structurally characterized an indole alkaloid containing unusual dihydrothiopyran and 1,2,4-thiadiazole rings (molecular formula C₁₈H₁₇N₃O₂S₂).

Liao et al isolated and elucidated the structure of a new natural product named as Asperjinone (molecular formula C₂₂H₂₀O₆). Our analysis using ACD/Structure Elucidator resulted in the revision of the structure. The story of the structure revision is described in the Journal of Natural Products.

Ohlendorf and co-workers describe isolation and structure elucidation of Geranylphenazinediol (molecular formula C₂₂H₂₄N₂O₂), a phenazinediol substituted with an isoprenoid side chain. We used ACD/Structure Elucidator to elucidate structure of this new natural product using only its NMR spectroscopic data.

Plaza et al [1] isolated two new unusual depsipeptides, aetheramides A and B. Here we will discuss the computer-assisted structure elucidation (CASE) of aetheramide B (molecular formula C₄₁H₅₄N₂O₉) using ACD/Structure Elucidator.

El Aouad at al isolated a new naphthopyrone (structure 1) named Lasionectrin (molecular formula C₁₉H₂₀O₆) with antiplasmodial properties from fermentation broths of a Lasionectria species. The article constitutes the first account on the isolation of a natural product from fungi of this genus.

M. Cao and co-workers described the isolation and structure elucidation of 10 new alkaloids belonging to the Daphniphyllum alkaloids family. The spectral data presented for one of the compounds, Daphmacromine A (molecular formula C₂₅H₃₇NO₅), were used to challenge ACD/Structure Elucidator.

Wang et al isolated a novel alkaloid lycojaponicumin (molecular formula C₁₆H₂₁NO₄) from the alkaloidal extract in a trace amount, with a unique 5/5/5/5/6 pentacyclic ring system including two fused tetrahydroisoxazole rings. The structure was elucidated by spectroscopic methods and X-ray diffraction analysis.

A recent article highlighted the isolation and structure elucidation of a new natural product Psychotripine (molecular formula C₃₃H₃₄N₆), which exhibited a complex carbon skeleton comprised of 11 rings. We attempted the Computer-Assisted Structure Elucidation (CASE) of Psychotriptine using only the original limited and incomplete NMR data gathered from the original publication