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6-[2-(5-METHYL-3,4-DIOXOCYCLOHEXA-1,5-DIENYLAMINO)-2-PHENYL-ACETYLAMINO]-PENICILLANIC-ACID
SpectraBase Compound ID 76bjwxJmnSS
InChI InChI=1S/C23H23N3O6S/c1-11-9-13(10-14(27)17(11)28)24-15(12-7-5-4-6-8-12)19(29)25-16-20(30)26-18(22(31)32)23(2,3)33-21(16)26/h4-10,15-16,18,21,24H,1-3H3,(H,25,29)(H,31,32)/t15-,16-,18+,21-/m1/s1
InChIKey UDMZTPFMCVHQCU-KALAIVBUSA-N
Mol Weight 469.51 g/mol
Molecular Formula C23H23N3O6S
Exact Mass 469.130757 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DdBL0Q0MjOv
Name 6-[2-(5-METHYL-3,4-DIOXOCYCLOHEXA-1,5-DIENYLAMINO)-2-PHENYL-ACETYLAMINO]-PENICILLANIC-ACID
Compound Number 3C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C23H23N3O6S
InChI InChI=1S/C23H23N3O6S/c1-11-9-13(10-14(27)17(11)28)24-15(12-7-5-4-6-8-12)19(29)25-16-20(30)26-18(22(31)32)23(2,3)33-21(16)26/h4-10,15-16,18,21,24H,1-3H3,(H,25,29)(H,31,32)/t15-,16-,18+,21-/m1/s1
InChIKey UDMZTPFMCVHQCU-KALAIVBUSA-N
Literature Reference Author A.MIKOLASCH,M.WURSTER,M.LALK,S.WITT,S.SEEFELDT,E.HAMMER,F.SC HAUER
Literature Reference Citation CHEM.PHARM.BULL.,56,902(2008)
Literature Reference DOI 10.1248/cpb.56.902
Molecular Weight 469.512 g/mol
Sample ID 1831
Solvent DMSO-D6