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#14;1-[2-[4-[[[(1S,2S)-2-AMINO-1,2-DIPHENYLETHYL]-AMINO]-SULFONYL]-PHENOXY]-BUTYL]-3-METHYL-1H-IMIDAZOLIUM-MONO-(TRIFLUOROACETATE)-TRIFLUOROACETIC-ACID-SALT

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#14;1-[2-[4-[[[(1S,2S)-2-AMINO-1,2-DIPHENYLETHYL]-AMINO]-SULFONYL]-PHENOXY]-BUTYL]-3-METHYL-1H-IMIDAZOLIUM-MONO-(TRIFLUOROACETATE)-TRIFLUOROACETIC-ACID-SALT
SpectraBase Compound ID 4tulUDO59SX
InChI InChI=1S/C26H29N4O3S.2C2HF3O2/c1-29-16-17-30(20-29)18-19-33-23-12-14-24(15-13-23)34(31,32)28-26(22-10-6-3-7-11-22)25(27)21-8-4-2-5-9-21;2*3-2(4,5)1(6)7/h2-17,20,25-26,28H,18-19,27H2,1H3;2*(H,6,7)/q+1;;/p-1/t25-,26-;;/m0../s1
InChIKey CDAANOOTLSEOCN-HWTGJJCHSA-M
Mol Weight 704.641 g/mol
Molecular Formula C30H30F6N4O7S
Exact Mass 704.173939 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BRZbP2oFdk
Name #14;1-[2-[4-[[[(1S,2S)-2-AMINO-1,2-DIPHENYLETHYL]-AMINO]-SULFONYL]-PHENOXY]-BUTYL]-3-METHYL-1H-IMIDAZOLIUM-MONO-(TRIFLUOROACETATE)-TRIFLUOROACETIC-ACID-SALT
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C30H30F6N4O7S
InChI InChI=1S/C26H29N4O3S.2C2HF3O2/c1-29-16-17-30(20-29)18-19-33-23-12-14-24(15-13-23)34(31,32)28-26(22-10-6-3-7-11-22)25(27)21-8-4-2-5-9-21;2*3-2(4,5)1(6)7/h2-17,20,25-26,28H,18-19,27H2,1H3;2*(H,6,7)/q+1;;/p-1/t25-,26-;;/m0../s1
InChIKey CDAANOOTLSEOCN-HWTGJJCHSA-M
Literature Reference Author H.UCHIMOTO,T.TSUJI,I.KAWASAKI,K.ARIMITSU,H.YASUI,M.YAMASHITA ,S.OHTA,K.NISHIDE
Literature Reference Citation CHEM.PHARM.BULL.,63,200(2015)
Literature Reference DOI 10.1248/cpb.c14-00747
Solvent CD3OD
Source File Reference UWPA10007