Jiang, Jun-hao published the artcileTheoretical studies on the structures and ECD spectra of S isomer of PPIs, Recommanded Product: Sodium (S)-6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide, the publication is Sichuan Daxue Xuebao, Ziran Kexueban (2013), 50(1), 125-130, database is CAplus.
Sodium salts of omeprazole, lansoprazole, pantoprazole, rabeprazole and ilaprazole are proton pump inhibitors(PPIs) containing the chiral sulfoxide, so each has a pair of enantiomers. In order to understand the electronic structures of above five PPIs, the d. functional theory(DFT) and the polarizable continuum model(PCM) were performed on the S isomers in water at B3LYP/6-311++G** level. On this basis, the ECD spectra of these mols. were studied using the time-dependent d. functional theory(TD-DFT) at the same level. The calculation results demonstrate two conclusions: in the S isomers of above five PPIs, the bond critical points indicating the formation of the bonds exists between Na(21) and N(11), and the similar phenomenon exists between Na(21) and O(2); S-omeprazole sodium and S-ilaprazole sodium have the similar ECD spectrum, both having neg. CD absorption bands near 300 nm mainly derived from π->π* charge transition, besides S-Ilaprazole sodium having a pos. cotton effect mainly derived from π->d charge transition of benzimidazole ring to Na(21); S-Lansoprazole sodium, S-Pantoprazole sodium and S-Rabeprazole sodium have the similar ECD spectrum, having two neg. CD absorption bands at 230 and 300 nm both mainly derived from the π->π* charge transition.
Sichuan Daxue Xuebao, Ziran Kexueban published new progress about 161796-78-7. 161796-78-7 belongs to imidazoles-derivatives, auxiliary class Membrane Transporter/Ion Channel,Proton Pump, name is Sodium (S)-6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide, and the molecular formula is C17H18N3NaO3S, Recommanded Product: Sodium (S)-6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem