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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.

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.

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.

M. Cao and co-workers described the isolation and structure elucidation of 10 new alkaloids belonging to the Daphniphyllum alkaloids family. The spectral data presented for one of the compounds, Daphmacromine A (molecular formula C25H37NO5), were used to challenge ACD/Structure Elucidator.

Liao et al isolated and elucidated the structure of a new natural product named as Asperjinone (molecular formula C22H20O6). Our analysis using ACD/Structure Elucidator resulted in the revision of the structure. The story of the structure revision is described in the Journal of Natural Products.

Botryococcus braunii is a colonial green microalga that is known for producing various types of hydrocarbons and other types of oils. In a 1998 publication, Okada and co-workers isolated and identified two new carotenoids in their efforts to better understand the relationship between colony color and hydrocarbon production, one of which was α-botryoxanthin A (molecular formula C74H112O2).

Lee et al have investigated the chemical constituents of the extracts obtained from cultures of the marine-derived fungus Aspergillus sp. SF-5044. This study led to the isolation of new natural products, particularly, an oxepin-containing diketopiperazine-type metabolite named Protuboxepins A (molecular formula C22H23N3O3).