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Damirine B The indolocarbazole family of bisindole alkaloids is a well-known class of natural products. It’s best-known member is staurosporine, a protein kinase C inhibitor that belongs to the indolo[2,3‐a] carbazole structural class. Several other indolo[2,3‐a] carbazoles have so far been isolated and identified. However, only a limited number of other isomeric forms of indolocarbazole...

Isatisindigoticanine I Ban Lan Gen, Isatis tinctoria L. (synonym Isatis indigotica Fort.), of the Brassicacene family, is a biennial herbaceous plant. It is widely cultivated and distributed in China, where its roots are used in Traditional Chinese Medicine (TCM) for the treatment of many diseases. Ban Lan Gen was studied, and a series of alkaloids...

Securamine H Bryozoans belonging to the Flustridae family have been shown to be a rich source of structurally unique secondary metabolites. Hansen et al [1] examined the organic extract of Securiflustra securifrons. This resulted in the isolation of three new halogenated, hexacyclic indole-imidazole alkaloids, including securamine H(1), together with the previously known securamines C (2)...

Rhodimer Atilaw et al [1] have been studying the roots of Tephrosia rhodesica, a member of the tropical and subtropical Tephrosia genus consisting of more than 400 species. A new variety of flavonoids has been found in them with promising biological activities (antiplasmodial). They isolated five new compounds including rhodimer 1. Its structure was determined...

Davidone F Sophora davidii (Franch.) belong to the family Fabaceae and are shrubs or small trees found in China. Over the years many natural products have been isolated from them, including alkaloids, steroids, lignans, phenolic acids and, mostly, flavonoids. These have been found to have varying biological activities. The chemical investigation of S. davidii which...

The analysis of C. rotalaria extracts by UHPLC-MS in conjunction with database searching led to the isolation and structure elucidation of a series of new taurine-conjugated anthraquinones, including Comatulin A, molecular formula C20H19NO10S.

Originally published in 2008, the underlying essence of a structure elucidation process is to structurally distinguish an unknown from a set of possible isomers. This is evident by the number of possible isomers for a given molecular formula. The chart below divides isomers into three groups: Structural/Constitutional/Regio, Spin and Stereo/Spatial isomers. Wikipedia links are included...

Our structure elucidation of Myrtinol E (molecular formula C20H20O7) confirmed the structure proposed by the authors, but found two pairs of chemical shifts that were incorrectly assigned. This is a consequence of the fact that the new structures described have not been verified by predicting chemical shifts using empirical or DFT methods.

Hirozumi and coworkers wanted to confirm the reported structure of Mauritamide B (molecular formula C14H20Br2N6O5S) given that it was determined using an unusual 4JCH HMBC correlation (C-15/ H-19). They synthesized the racemic proposed structure and determined that the true structure was indeed different. We used Structure Elucidator Suite to test their findings, again proving the usefulness of this tool in avoiding the cost of structure synthesis to verify a structure.

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.