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Peak matching involves the process of comparing spectral data from a parent or starting material to an unknown compound. (The unknown compound can be referred more specifically as the product, impurity, degradant, metabolite, etc.). The similarities between the data indicate regions that have not changed while the differences indicate regions of change. The full scan...

To identify co-eluting components on a chromatogram, one searches for any distinct differences between the components. There are basically three criteria to check the XICs (extracted ion chromatograms) for to confirm whether the m/z signals pertain to the same component: line shape, signal apex and retention time range. The XICs for m/z 188.1 and 205.1...

A Markush structure represents a group of related chemical compounds, commonly used in patents, structural elucidation, metabolite identification, and mixture representation. It allows variations in substituents, positions, frequencies, and homologies, streamlining patent claims and ensuring broad protection. Learn how ChemSketch makes it easy to draw and enumerate Markush structures.

According to Crew’s rule, if the ratio of the number of hydrogen atoms to the number of skeletal atoms in a molecule is less than one, then significant difficulties typically arise in elucidating the structure using one- and two-dimensional NMR spectroscopy. It was interesting to see how ACD/Structure Elucidator handles this problem in an “ab initio” mode with Spiromastixone Z4 (molecular formula C20H19Br3O5).

An unprecedented structure of Herqupenoid A containing a multicyclic, caged 2,7-dioxatetracyclo[5.4.0.04,11.05,9]hendecane fragment with an unprecedented 5/5/6/5-fused ring skeleton (molecular formula C24H34O6) was elucidated with the help of Structure Elucidator, fully automatically in 7 seconds.

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.

Wang and co-workers isolated Jatrophalactam (molecular formula C20H29NO3), a novel diterpenoid lactam possessing an unprecedented skeleton from the roots of Jatropha curcas.

To understand the molecular mechanism underlying the genus-specificity of ascidians' sperm chemotaxis, Matsumori et al investigated the structure of a novel compound Ascidia-SAAF 2 (molecular formula C27H44O10S2Na2), which was isolated from the eggs of the ascidian Ascidia sydneiensis. Utilizing Structure Elucidator Suite allowed the correct structure of unknown, and its configuration upon a double bond to be determined.

Lorente and co-workers isolated two known compounds, pretomaymycin and oxotomaymycin, plus the previously unknown compound barmumycin from the culture broth of the marine actinomycete Streptomyces sp. BOSC-022A. Barmumycin (molecular formula C15H19NO4)and its diacetate show antitumor activity at micromolar concentrations.