194152-05-1Relevant articles and documents
SULFONYL-SUBSTITUTED BICYCLIC COMPOUND WHICH ACTS AS ROR INHIBITOR
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, (2020/08/16)
Provided is a sulfonyl-substituted bicyclic compound (A) which acts as a RORγ inhibitor, said compound has good RORγ inhibitory activity and is expected to be used for treating diseases mediated by a RORγ receptor in mammals.
Observed and calculated 1Hand 13C chemical shifts induced by the in situ oxidation ofmodel sulfides to sulfoxides and sulfones
Dracinsky, Martin,Pohl, Radek,Slavetinska, Lenka,Budesinsky, Milos
experimental part, p. 718 - 726 (2011/05/15)
A series of model sulfides was oxidized in the NMR sample tube to sulfoxides and sulfones by the stepwise addition of meta-chloroperbenzoic acid in deuterochloroform. Various methods of quantum chemical calculations have been tested to reproduce the observed 1H and 13C chemical shifts of the starting sulfides and their oxidation products. It has been shown that the determination of the energy-minimized conformation is a very important condition for obtaining realistic data in the subsequent calculation of the NMR chemical shifts. The correlation between calculated and observed chemical shifts is very good for carbon atoms (even for the 'cheap' DFT B3LYP/6-31G* method) and somewhat less satisfactory for hydrogen atoms. The calculated chemical shifts induced by oxidation (the δd values) agree even better with the experimental values and can also be used to determine the oxidation state of the sulfur atom (-S-, -SO-, -SO2 -). Copyright
Ring closing metathesis in protic media by means of a neutral and polar ruthenium benzylidene complex
Roelle, Thomas,Grubbs, Robert H.
, p. 1070 - 1071 (2007/10/03)
The ring closing olefine metathesis in protic solvents using a new ruthenium benzylidene complex is described.