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ACD/Labs Blog

Sherry Myles
The previously undescribed natural product lumnitzeralactone, which represents a derivative of ellagic acid, was isolated from the anti-bacterial extract of the Indonesian mangrove species Lumnitzera racemosa Willd. The structure of lumnitzeralactone, a proton-deficient and highly challenging condensed aromatic ring system, was unambiguously elucidated by extensive spectroscopic analyses involving high-resolution mass spectrometry (HRMS), 1D 1H and 13C nuclear magnetic...

Sherry Myles
The structure of a new isolate, ominoxanthone, could not be solved from the interpretation of the usual set of 1D/2D NMR data, so a Computer-Assisted Structure Elucidation (CASE) workflow (Structure Elucidator Suite) was used to rank the different possible structure candidates consistent with the scarce spectroscopic data.

Mikhail Elyashberg
Using the traditional method of structure elucidation based on analysis of HSQC, HMBC and COSY data, the authors deduced a large part of the molecular structure, but the lack of carbons bearing hydrogen atoms prevented them to assemble the full structure. To alleviate this problem, ACD/Structure Elucidator was utilized in Trichopsistide A, molecular formula C23H29NO5.

Mikhail Elyashberg
Tistechok et al. described the isolation, purification, and structure elucidation of a new naphthoquinone-based meroterpenoid, Furaquinocin L from Streptomyces sp. Je 1-369, which expands the structural diversity of the furaquinocin family of natural products.

Mikhail Elyashberg
Shaker et al. recently reported the isolation of Dichocetide D from the marine fungus Dichotomomyces cejpii under oxygen stress conditions. The structure of Dichocetide D was revised by Elyashberg et al on the basis of chemical considerations and utilization of ACD/Structure Elucidator.

Mikhail Elyashberg
Kim and coworkers isolated a new neolignan, piperkadsin C, and elucidated its structure. However, the structure was revised by the same group in their next article. Structure Elucidator Suite was used to confirm the proposed structure #2, molecular formula C20H20O6.

Sherry Myles
One of the most widespread representatives of mosses in the temperate and boreal latitudes of the Northern Hemisphere is common haircap (Polytrichum commune), which is known as the largest moss in the world and widely used in traditional herbal medicine. Polyphenolic compounds constitute one of the most important groups of biologically active secondary metabolites of P....

Mikhail Elyashberg
The herb Radix Glycyrrhizae has been used as a traditional Chinese medicine for more than a thousand years. Zhao et al isolated a novel symmetrical cyclooctenone compound and elucidated its structure (molecular formula C23H34O4).

Mikhail Elyashberg
Okpekon et al isolated an unusual new indanone from the shrub Uvaria afzelii Scot Elliot, grown in the West African sub-region, named afzeliindanone. The molecular formula is C16H14O3.