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#3E;1-[4-[4-[[[(1S,2S)-2-amino-1,2-diphenylethyl]-amino]-sulfonyl]-phenoxy]-butyl]-1-methylpyrrolidinium-mono-(trifluoroacetate)-trifluoroacetic-acid-salt

View entire compound with spectra: 2 NMR

#3E;1-[4-[4-[[[(1S,2S)-2-amino-1,2-diphenylethyl]-amino]-sulfonyl]-phenoxy]-butyl]-1-methylpyrrolidinium-mono-(trifluoroacetate)-trifluoroacetic-acid-salt
SpectraBase Compound ID JUlVmRM5Kn6
InChI InChI=1S/C29H38N3O3S.2C2HF3O2/c1-32(20-8-9-21-32)22-10-11-23-35-26-16-18-27(19-17-26)36(33,34)31-29(25-14-6-3-7-15-25)28(30)24-12-4-2-5-13-24;2*3-2(4,5)1(6)7/h2-7,12-19,28-29,31H,8-11,20-23,30H2,1H3;2*(H,6,7)/q+1;;/p-1/t28-,29-;;/m0../s1
InChIKey MFGZDMXKPPACLC-GDUXWEAWSA-M
Mol Weight 735.739 g/mol
Molecular Formula C33H39F6N3O7S
Exact Mass 735.241291 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IGZi13zZr2H
Name #3E;1-[4-[4-[[[(1S,2S)-2-AMINO-1,2-DIPHENYLETHYL]-AMINO]-SULFONYL]-PHENOXY]-BUTYL]-1-METHYLPYRROLIDINIUM-MONO-(TRIFLUOROACETATE)-TRIFLUOROACETIC-ACID-SALT
Copyright Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C33H39F6N3O7S
InChI InChI=1S/C29H38N3O3S.2C2HF3O2/c1-32(20-8-9-21-32)22-10-11-23-35-26-16-18-27(19-17-26)36(33,34)31-29(25-14-6-3-7-15-25)28(30)24-12-4-2-5-13-24;2*3-2(4,5)1(6)7/h2-7,12-19,28-29,31H,8-11,20-23,30H2,1H3;2*(H,6,7)/q+1;;/p-1/t28-,29-;;/m0../s1
InChIKey MFGZDMXKPPACLC-GDUXWEAWSA-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 UWPA10005