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7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one, 4ac derivative

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7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one, 4ac derivative
SpectraBase Compound ID 2Mu8wCkzDX2
InChI InChI=1S/C27H30O9/c1-17(28)33-24-11-6-21(7-12-24)5-10-23(32)16-25(34-18(2)29)13-8-22-9-14-26(35-19(3)30)27(15-22)36-20(4)31/h6-7,9,11-12,14-15,25H,5,8,10,13,16H2,1-4H3
InChIKey KMLDHRBJSZXPQE-UHFFFAOYSA-N
Mol Weight 498.53 g/mol
Molecular Formula C27H30O9
Exact Mass 498.188983 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7wmST153KRX
Name 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one, 4ac derivative
Comments Computed using HOSE algorithm
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Exact Mass 498.188982537 u
Formula C27H30O9
InChI InChI=1S/C27H30O9/c1-17(28)33-24-11-6-21(7-12-24)5-10-23(32)16-25(34-18(2)29)13-8-22-9-14-26(35-19(3)30)27(15-22)36-20(4)31/h6-7,9,11-12,14-15,25H,5,8,10,13,16H2,1-4H3
InChIKey KMLDHRBJSZXPQE-UHFFFAOYSA-N
Molecular Weight 498.528 g/mol
SMILES C(OC(=O)C)(CC(CCC1=CC=C(C=C1)OC(=O)C)=O)CCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C