Debug Info

object
{15}
_id
:
3gvAz18uolX
spectrumID
:
3gvAz18uolX
cost
:
1
specType
:
262144
xnmrNucleus
:
0
dbLocation
:
WRX:214998:1
hasStructureAssignments
:
true
properties
{10}
analyticalTechnique
:
13C NMR
analyticalTechniqueLongName
:
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
isFullSpectrum
:
false
spectralOutlier
:
false
compound
{10}
lastUpdated
:
1735074081058
isDeprecated
:
false

Logged In :

Authorized Features

  • None
  • DataFullSpectraPoints
  • DataReadAll
  • DataReportGeneration
  • ExportCompound
  • ExportStructure
  • ExportSpectrum
  • ImageFullMS
  • ImageHighRes
  • ImageFullAxis
  • SearchSpectral
  • SearchStructure
ADVERTISEMENT
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
ADVERTISEMENT

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 3gvAz18uolX
Name 10-(N-ACETYL-CYSTEINYL)-7,8,9-TRIHYDROXY-7,8,9,10-TETRAHYDROBENZO-[A]-PYRENE;ISOMER-2;BPDE-10-NAC
Copyright Copyright © 2016-2025 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 UWLU74042
ADVERTISEMENT