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[3-BETA,4-BETA-ETA(2)-[OS(NH3)5]-3-ALPHA-(3-OXOBUTYL)-3H-PYRROLIUM]-(OTF)3
SpectraBase Compound ID 1xMTt3vBszP
InChI InChI=1S/C9H14NO.3CHF3O3S.5H3N.Os/c1-8(11)3-4-9-5-6-10(2)7-9;3*2-1(3,4)8(5,6)7;;;;;;/h5-7,9H,3-4H2,1-2H3;3*(H,5,6,7);5*1H3;/q+1;;;;;;;;;+2/p-3/t9-;;;;;;;;;/m0........./s1
InChIKey KXZYIVMXTPYRBA-JARQKVEZSA-K
Mol Weight 874.79 g/mol
Molecular Formula C12H29F9N6O10OsS3
Exact Mass 876.057838 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B7WM4KuBVlT
Name [3-BETA,4-BETA-ETA(2)-[OS(NH3)5]-3-ALPHA-(3-OXOBUTYL)-3H-PYRROLIUM]-(OTF)3
Compound Number 27E
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C12H29F9N6O10OsS3
InChI InChI=1S/C9H14NO.3CHF3O3S.5H3N.Os/c1-8(11)3-4-9-5-6-10(2)7-9;3*2-1(3,4)8(5,6)7;;;;;;/h5-7,9H,3-4H2,1-2H3;3*(H,5,6,7);5*1H3;/q+1;;;;;;;;;+2/p-3/t9-;;;;;;;;;/m0........./s1
InChIKey KXZYIVMXTPYRBA-JARQKVEZSA-K
Literature Reference Author L.M.HODGES,J.GONZALEZ,J.I.KOONTZ,W.H.MYERS,W.D.HARMAN
Literature Reference Citation J.ORG.CHEM.,60,2125(1995)
Literature Reference DOI 10.1021/jo00112a037
Molecular Weight 874.762 g/mol
Solvent CD3CN
Source File Reference UWSP10251