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10-(N-ACETYL-CYSTEINYL)-7,8,9-TRIHYDROXY-7,8,9,10-TETRAHYDROBENZO-[A]-PYRENE;ISOMER-1;BPDE-10-NAC
SpectraBase Compound ID CEdgyRIxjFQ
InChI InChI=1S/C25H23NO6S/c1-11(27)26-17(25(31)32)10-33-24-20-15-8-7-13-4-2-3-12-5-6-14(19(15)18(12)13)9-16(20)21(28)22(29)23(24)30/h2-9,17,21-24,28-30H,10H2,1H3,(H,26,27)(H,31,32)/t17?,21-,22+,23+,24?/m1/s1
InChIKey FAZACKXUPVHILH-GVBAGOEHSA-N
Mol Weight 465.52 g/mol
Molecular Formula C25H23NO6S
Exact Mass 465.124609 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BBDuZv2TTHN
Name 10-(N-ACETYL-CYSTEINYL)-7,8,9-TRIHYDROXY-7,8,9,10-TETRAHYDROBENZO-[A]-PYRENE;ISOMER-1;BPDE-10-NAC
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C25H23NO6S
InChI InChI=1S/C25H23NO6S/c1-11(27)26-17(25(31)32)10-33-24-20-15-8-7-13-4-2-3-12-5-6-14(19(15)18(12)13)9-16(20)21(28)22(29)23(24)30/h2-9,17,21-24,28-30H,10H2,1H3,(H,26,27)(H,31,32)/t17?,21-,22+,23+,24?/m1/s1
InChIKey FAZACKXUPVHILH-GVBAGOEHSA-N
Literature Reference Author P.UPADHYAYA,J.B.HOCHALTER,S.BALBO,E.J.MCINTEE,S.S.HECHT
Literature Reference Citation DRUG.MET.DISP.,38,1397(2010)
Literature Reference DOI 10.1124/dmd.110.034181
Molecular Weight 465.521 g/mol
Source File Reference UWLU74041