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Methyl 4-[3-(3,5-dioxohextyl)-1,5-dihydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthraquinon-2-yl]-3-oxo-2-butanoate

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Methyl 4-[3-(3,5-dioxohextyl)-1,5-dihydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthraquinon-2-yl]-3-oxo-2-butanoate
SpectraBase Compound ID AqACWS726Tl
InChI InChI=1S/C26H24O10/c1-12(27)6-14(28)5-4-13-7-18-23(24(32)17(13)8-15(29)9-21(31)36-3)26(34)19-10-16(35-2)11-20(30)22(19)25(18)33/h7,10-11,30,32H,4-6,8-9H2,1-3H3
InChIKey XKENUYDTCZUPOH-UHFFFAOYSA-N
Mol Weight 496.47 g/mol
Molecular Formula C26H24O10
Exact Mass 496.136947 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HsjpA6x8O06
Name Methyl 4-[3-(3,5-dioxohextyl)-1,5-dihydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthraquinon-2-yl]-3-oxo-2-butanoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 496.136946963 u
Formula C26H24O10
InChI InChI=1S/C26H24O10/c1-12(27)6-14(28)5-4-13-7-18-23(24(32)17(13)8-15(29)9-21(31)36-3)26(34)19-10-16(35-2)11-20(30)22(19)25(18)33/h7,10-11,30,32H,4-6,8-9H2,1-3H3
InChIKey XKENUYDTCZUPOH-UHFFFAOYSA-N
Molecular Weight 496.468 g/mol
SMILES C1=2C(C3=CC(OC)=CC(=C3C(C2C=C(C(=C1O)CC(CC(=O)OC)=O)CCC(CC(=O)C)=O)=O)O)=O