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ACD/Labs Blog

Mikhail Elyashberg
Le Goff et al reported the structural characterization of two novel alkylhydrazides produced by the bacterial strain Streptomyces sp. LMA-545. The structures were elucidated using 1D and 2D 1H and 13C NMR spectroscopic analysis and high-resolution mass spectrometry. 1H–15N NMR experiments were required for full structural elucidation. Here we investigate the structure elucidation of Geralcin A ( molecular formula C15H24N2O5), one of the three isolated novel compounds.

Mikhail Elyashberg
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).

Mikhail Elyashberg
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.

Mikhail Elyashberg
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).

Mikhail Elyashberg
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.

ACDLabs
The elucidated structure of asperjinone, a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment as a basis for comparison and whose chemical shifts contradict the suggested structure.

Mikhail Elyashberg
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.

Sherry Myles
Toronto, Canada (December 3, 2012)—ACD/Labs is pleased to announce that the Medicinal Chemistry department of Hautes Etudes d’Ingenieur (School of High Studies in Engineering) in Lille, France, will be utilizing ACD/Structure Elucidator to help streamline ongoing research efforts. ACD/Structure Elucidator will be used by the research laboratory of Phillipe Gautret, whose work includes the elucidation...

Mikhail Elyashberg
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.

ACDLabs
Turning a new leaf: The first structures isolated from Thuiaria breitfussi, the breitfussins, are presented. This structural class consists of indole–oxazole–pyrrole units. Limited quantities prevented crystallization; therefore, the structures were solved using a novel combination of AFM, computer-aided structure elucidation (CASE), and DFT calculations. Visualization by AFM determined all the connection points of the cyclic...