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ACD/Labs Blog

Mikhail Elyashberg
Sung et al. isolated two new caryophyllene-type sesquiterpenoids, rumphellol A and B, from the Rumphella antipathies gorgorian coral. These compounds contain a 9-membered ring fused with a cyclobutane ring, which is rarely observed in natural products. We used ACD/Structure Elucidator to confirm the structure of rumphellol A (molecular formula C15H24O2).

Sherry Myles
Structure Elucidator Suite was used to determine the structures of two enantiomers of dihydro-2-fluorodeschloroketamine (dihydro-2-FDCK), contributing to the findings of this article. These findings provide an important reference for analyzing other oxidative metabolites, laying the foundation for future analysis, prediction, elucidation and identification of the latest ketamine-type new psychoactive substance metabolites.

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.

Sherry Myles
This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, addition of automatically or user-defined structure constraints, structure generation, ranking and display of the solutions.

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.