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4'-o-Methylsigmoidin, 2ac derivative

View entire compound with spectra: 1 NMR

4'-o-Methylsigmoidin, 2ac derivative
SpectraBase Compound ID 2dewzQARw16
InChI InChI=1S/C25H26O8/c1-13(2)6-7-16-8-17(9-23(30-5)25(16)29)20-12-19(28)24-21(32-15(4)27)10-18(31-14(3)26)11-22(24)33-20/h6,8-11,20,29H,7,12H2,1-5H3
InChIKey NHLRIONCRXEXMS-UHFFFAOYSA-N
Mol Weight 454.48 g/mol
Molecular Formula C25H26O8
Exact Mass 454.162768 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HX6IaTfwOV9
Name 4'-o-Methylsigmoidin, 2ac derivative
Comments Computed using HOSE algorithm
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Exact Mass 454.162767789 u
Formula C25H26O8
InChI InChI=1S/C25H26O8/c1-13(2)6-7-16-8-17(9-23(30-5)25(16)29)20-12-19(28)24-21(32-15(4)27)10-18(31-14(3)26)11-22(24)33-20/h6,8-11,20,29H,7,12H2,1-5H3
InChIKey NHLRIONCRXEXMS-UHFFFAOYSA-N
Molecular Weight 454.475 g/mol
SMILES C1(O)=C(C=C(C2OC3=CC(=CC(=C3C(C2)=O)OC(=O)C)OC(=O)C)C=C1OC)CC=C(C)C