Rhodomollacetal A
Zhou et al isolated three novel diterpenoids with an unprecedented 2,3:5,6-di-seco-grayanane carbon skeleton. Rhodomollacetal A was obtained as colorless prisms, molecular formula C21H32O7.
Lancolide E Structure Elucidation
As a part of an ongoing research for SNTs from Schisandra micrantha, a minor SNT featuring a complex tetracyclo[5.4.0.02,4.03,7]undecane-bridged system, termed lancolide E, was isolated by Shi et al, molecular formula C29H32O10.
Actinobenzoquinoline Structure Elucidation
The spectroscopic data presented for the structure elucidation of Actinobenzoquinoline (molecular formula C19H18N2O4) were used to challenge ACD/Structure Elucidator.
SMASH 2018 in Pictures
Last week I attended the annual small molecule NMR conference, SMASH, in Philadelphia, PA. It’s been an exciting year attending NMR meetings as an exhibitor with ACD/Labs and SMASH is my final stop for 2018. From opening with workshops and user meetings to its final symposium, SMASH was a huge success. Let’s take a look back at the most memorable events from last week in pictures.
5α-Cyprinol Structure Elucidation
5α-cyprinol sulfate was isolated from a methanolic extract of fish bile (Cyprinus carpio) after separation by preparative LC. The molecular mass and the presence of a sulfate group were revealed by ESI–MS/MS in the negative mode, and the molecular formula of the compound was determined as C27H48O8S.
Reflecting on 20 Years of Computer Assisted Structure Elucidation: What CASE has Achieved and What Lies Ahead
At ACD/Labs, we are celebrating the 20th birthday of ACD/Structure Elucidator, our most powerful computer assisted structure elucidation (CASE) product. Much like a calculator, CASE is a tool for speeding up spectral analysis and verifying the results of de-Novo Structure Elucidation. CASE has made an amazing impact on our ability to elucidate compounds quickly and accurately by NMR, and has helped spectroscopists solve some of the most challenging elucidations. To better understand how CASE will influence research and development in the coming years, let’s look back on how it has evolved these past 20 years with respect to advancements in modern technology.
Cycloshermilamine D Structure Elucidation
Investigation of Cystodytes resulted in the isolation of five pyridoacridines, including shermilamines D and E. The structure of another compound, cycloshermilamine D, also isolated from the same tunicate in minute amounts (0.4% of the crude extract) was determined by Koren-Goldshlager et al, molecular formula C21H16N4OS.
Oroidin Structure Elucidation
Oroidin (C11H10Br2N4O) is a highly proton-deficient bromopyrrole isolated from the sponge Agelas oroides. A CASE solution to this problem was chosen for testing the capability of DFT based NMR chemical shift prediction to distinguish the correct structure when empirical prediction methods fail to suggest the structure reliably.
Tetrabromobenzofuropyrrole Structure Elucidation
A highly brominated compound, 2,3,5,7-tetrabromobenzofuro[3,2-b]pyrrole (molecular formula C10H3Br4NO), was extracted from a marine Protobacterium, Pseudoalteromonas sp.
Busseihydroquinone F Structure Elucidation
As part of an ongoing search for new bioactive natural products from the genus Pentas, Abdissa et al isolated three new naphthalenes from the roots of P. bussei including 2,2′-binaphthralenyl-1,1′-dione, molecular formula C32H28O6.