ACD/Labs Blog

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.

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.

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.

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.

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).

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.

A new bicoumarin derivative, bidysoxyletine, (with a molecular formula of C₃₆H₄₀O₆) was isolated from the leaves of Dysoxylum parasiticum (Osbeck) Kosterm.

A series of new phenazines were isolated and their structures elucidated; one of these compounds was Dermacozine O, with a molecular formula of C₂₃H₁₅O₄N₃.

The analysis of C. rotalaria extracts by UHPLC-MS in conjunction with database searching led to the isolation and structure elucidation of a series of new taurine-conjugated anthraquinones, including Comatulin A, molecular formula C₂₀H₁₉NO₁₀S.

A rich source of cembrane-type metabolites has been found to be Lobophytum crassum, a soft coral from the family of Alcyoniidae. Among five new cembrane derivatives that were isolated is Lobocrassin A, molecular formula C₂₀H₂₉ClO₄.