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ACD/Labs Blog

Mikhail Elyashberg
The structure of janthinolide A was established using MS spectrometry in combination with 1D and 2D NMR data (molecular formula C23H32N2O7), however it was later amended with the use of Structure Elucidator Suite combined with DFT based NMR chemical shift prediction.

Mikhail Elyashberg
The authors identified the structure of Salvicatone A in two stages, the second step being the use of Structure Elucidator Suite to validate the proposed structure.

Mikhail Elyashberg
Sonnenschein et al. investigated the fungus Pseudoalteromonas piscicida S2040 to yield pseudochelin A - a new siderophore containing a 4,5-dihydroimidazole moiety. This challenging structure containing eight heteroatoms (three atoms of nitrogen and fife atoms of oxygen) was elucidated by Structure Elucidator fully automatically in 1.5 seconds.

Sherry Myles
Get a deeper insight into how computer assisted structure elucidation can help you assign structures to data with confidence. Alexei shares his decades of experience in structure elucidation and presents technology solutions (CASE and DFT) to prevent misassignments as illustrated by natural product structure revisions published in recent years.

Mikhail Elyashberg
Sesquiterpenoids are a class of compounds known to have complex structures, and due to the wide variability of these compounds, it is often challenging to determine the exact structure. Here we discuss the incorrect determination of the structure of Nordine, and later correction; as well as the elucidation of the correct structure using CASE.

Mikhail Elyashberg
Xiao-Wei and coworkers identified a new aspergillamide C (molecular formula C28H34N4O4). To elucidate the structure of this compound, 1D NMR, HSQC, HMBC, COSY and NOESY data were entered into Structure Elucidator Suite.

Mikhail Elyashberg
The structure of aspochalasin H1 (molecular formula C24H35NO5) was elucidated using 1D and 2D NMR, high-resolution electrospray ionization mass spectroscopy, and comparisons with the reported literature. The CASE-based structure elucidation was carried out by Structure Elucidator Suite in half a minute.

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.

Sherry Myles
Natural products remain one of the major sources of coveted, biologically active compounds. Each isolated compound undergoes biological testing, and its structure is usually established using a set of spectroscopic techniques (NMR, MS, UV-IR, ECD, VCD, etc.). However, the number of erroneously determined structures remains noticeable. Structure revisions are very costly, as they usually require...