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2-(2'-Carboxymethyl-3'-oxobutyl)-1,4-dihydroxy-5-methoxyanthraquinone

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2-(2'-Carboxymethyl-3'-oxobutyl)-1,4-dihydroxy-5-methoxyanthraquinone
SpectraBase Compound ID J3b8M4F1jPQ
InChI InChI=1S/C21H18O8/c1-9(22)10(8-15(24)25)6-11-7-13(23)17-18(19(11)26)20(27)12-4-3-5-14(29-2)16(12)21(17)28/h3-5,7,10,23,26H,6,8H2,1-2H3,(H,24,25)
InChIKey YFKBUMVUEGSSSO-UHFFFAOYSA-N
Mol Weight 398.37 g/mol
Molecular Formula C21H18O8
Exact Mass 398.100168 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LSTAsx6UERU
Name 2-(2'-Carboxymethyl-3'-oxobutyl)-1,4-dihydroxy-5-methoxyanthraquinone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.100167532 u
Formula C21H18O8
InChI InChI=1S/C21H18O8/c1-9(22)10(8-15(24)25)6-11-7-13(23)17-18(19(11)26)20(27)12-4-3-5-14(29-2)16(12)21(17)28/h3-5,7,10,23,26H,6,8H2,1-2H3,(H,24,25)
InChIKey YFKBUMVUEGSSSO-UHFFFAOYSA-N
Molecular Weight 398.367 g/mol
SMILES C=12C(C(=O)C3=C(C2=O)C(OC)=CC=C3)=C(O)C(=CC1O)CC(C(=O)C)CC(=O)O