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#3I;3-CHLORO-7-[2-[2-(2-HYDROXYETHYLCARBAMOYL)-3,6-DIOXOCYCLOHEXA-1,4-DIENYLAMINO]-2-PHENYL-ACETYLAMINO]-8-OXO-1-THIA-5-AZABICYCLO-[4.2.0]-OCT-3-EN-4-CARBOXYLI

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#3I;3-CHLORO-7-[2-[2-(2-HYDROXYETHYLCARBAMOYL)-3,6-DIOXOCYCLOHEXA-1,4-DIENYLAMINO]-2-PHENYL-ACETYLAMINO]-8-OXO-1-THIA-5-AZABICYCLO-[4.2.0]-OCT-3-EN-4-CARBOXYLI
SpectraBase Compound ID FkBj61x1QQC
InChI InChI=1S/C24H21ClN4O8S/c25-12-10-38-23-18(22(35)29(23)19(12)24(36)37)28-21(34)16(11-4-2-1-3-5-11)27-17-14(32)7-6-13(31)15(17)20(33)26-8-9-30/h1-7,16,18,23,27,30H,8-10H2,(H,26,33)(H,28,34)(H,36,37)/t16-,18-,23-/m1/s1
InChIKey PKUWIEXQERKXMI-JTUHZDRVSA-N
Mol Weight 560.97 g/mol
Molecular Formula C24H21ClN4O8S
Exact Mass 560.076863 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GVM3Uq6NMLl
Name #3I;3-CHLORO-7-[2-[2-(2-HYDROXYETHYLCARBAMOYL)-3,6-DIOXOCYCLOHEXA-1,4-DIENYLAMINO]-2-PHENYL-ACETYLAMINO]-8-OXO-1-THIA-5-AZABICYCLO-[4.2.0]-OCT-3-EN-4-CARBOXYLI
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C24H21ClN4O8S
InChI InChI=1S/C24H21ClN4O8S/c25-12-10-38-23-18(22(35)29(23)19(12)24(36)37)28-21(34)16(11-4-2-1-3-5-11)27-17-14(32)7-6-13(31)15(17)20(33)26-8-9-30/h1-7,16,18,23,27,30H,8-10H2,(H,26,33)(H,28,34)(H,36,37)/t16-,18-,23-/m1/s1
InChIKey PKUWIEXQERKXMI-JTUHZDRVSA-N
Literature Reference Author A.MIKOLASCH,T.H.J.NIEDERMEYER,M.LALK,S.WITT,S.SEEFELDT,E.HAM MER,F.SCHAUER,M.G.SA
Literature Reference Citation CHEM.PHARM.BULL.,55,412(2007)
Literature Reference DOI 10.1248/cpb.55.412
Molecular Weight 560.966 g/mol
Sample ID 55473
Solvent CD3CN