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ACD/Labs Blog

Mikhail Elyashberg
Many corrections of erroneous structures published in the literature have been made with the help of Structure Elucidator Suite. In this example, we were interested to know what the result of using Structure Elucidator for the revision of the plebeianiol A structure would be if the NMR data presented in the work of Liang and collaborators were used.

Mikhail Elyashberg
Analysis of the chemical components of the marine bacterium Saccharomonospora sp. CNQ-490 carried out by Fenical and coworkers yielded three novel compounds, including saccharobisindole (molecular formula C26H28N2O3). Its chemical structure was elucidated by the interpretation of 1D, 2D NMR (HSQC, HMBC and COSY), and high-resolution mass spectrometry (HR-MS) data.

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).

Sanji Bhal
ACD/Labs is committed to supporting scientific experts from many of the world’s leading biopharmaceutical and chemical companies in identifying, verifying, and elucidating chemical structures. Recently, we brought together some of these experts to discuss their workflows and how they’ve improved efficiency and confidence in structure determination.

Baljit Bains
Mass spectrometry (MS) is a valuable tool that can give you vast amounts of MS data to help you identify and quantify components. MS has been used to discover, determine, and quantify sample compounds in the proteomics, metabolomics, imaging, and glycomics applications across the food, pharmaceutical, and environmental industries. Combining MS with appropriate software and computer technology allows the possibility for more extensive applications. But first, we must understand the basics.

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.

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).