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2,9-Bis(3-butyl-2-hydroxymethylheptyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10-tetraone

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2,9-Bis(3-butyl-2-hydroxymethylheptyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10-tetraone
SpectraBase Compound ID LQAzWcUzscx
InChI InChI=1S/C48H58N2O6/c1-5-9-13-29(14-10-6-2)31(27-51)25-49-45(53)37-21-17-33-35-19-23-39-44-40(24-20-36(42(35)44)34-18-22-38(46(49)54)43(37)41(33)34)48(56)50(47(39)55)26-32(28-52)30(15-11-7-3)16-12-8-4/h17-24,29-32,51-52H,5-16,25-28H2,1-4H3
InChIKey MOCKQTSXEGEYKG-UHFFFAOYSA-N
Mol Weight 759.0 g/mol
Molecular Formula C48H58N2O6
Exact Mass 758.429488 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1V2tfgMnnqP
Name 2,9-bis(3-Butyl-2-hydroxymethylheptyl)anthra[2,1,9-def:6,5,10-D'E'F']diisoquinoline-1,3,8,10-tetraone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 758.429487590 u
Formula C48H58N2O6
InChI InChI=1S/C48H58N2O6/c1-5-9-13-29(14-10-6-2)31(27-51)25-49-45(53)37-21-17-33-35-19-23-39-44-40(24-20-36(42(35)44)34-18-22-38(46(49)54)43(37)41(33)34)48(56)50(47(39)55)26-32(28-52)30(15-11-7-3)16-12-8-4/h17-24,29-32,51-52H,5-16,25-28H2,1-4H3
InChIKey MOCKQTSXEGEYKG-UHFFFAOYSA-N
Molecular Weight 759.000 g/mol
SMILES C1(N(C(C2=C3C=4C(=CC=C13)C=1C=CC3=C5C1C(C4C=C2)=CC=C5C(N(C3=O)CC(C(CCCC)CCCC)CO)=O)=O)CC(C(CCCC)CCCC)CO)=O