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ACD/Labs Blog

Sanji Bhal
Why pKa Values are Relevant to Scientists in Pharma/BioTech Many of the small molecules under investigation in pharmaceutical and biopharmaceutical labs are susceptible to ionization. While the composition of positively charged molecules (cations), negatively charged molecules (anions), and molecules with groups that are both positively and negatively charged (zwitterions) differs by therapeutic area and drug...

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.

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).