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Pectolinarigenin, bis(heptafluorobutyrate)

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Pectolinarigenin, bis(heptafluorobutyrate)
SpectraBase Compound ID 1Rab4x1R9m5
InChI InChI=1S/C25H12F14O8/c1-43-10-5-3-9(4-6-10)12-7-11(40)15-13(45-12)8-14(46-18(41)20(26,27)22(30,31)24(34,35)36)16(44-2)17(15)47-19(42)21(28,29)23(32,33)25(37,38)39/h3-8H,1-2H3
InChIKey VBYRPXDMOZAOMK-UHFFFAOYSA-N
Mol Weight 706.34 g/mol
Molecular Formula C25H12F14O8
Exact Mass 706.030862 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fhv2fqsCWJa
Name Pectolinarigenin, bis(heptafluorobutyrate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 706.030861620 u
Formula C25H12F14O8
InChI InChI=1S/C25H12F14O8/c1-43-10-5-3-9(4-6-10)12-7-11(40)15-13(45-12)8-14(46-18(41)20(26,27)22(30,31)24(34,35)36)16(44-2)17(15)47-19(42)21(28,29)23(32,33)25(37,38)39/h3-8H,1-2H3
InChIKey VBYRPXDMOZAOMK-UHFFFAOYSA-N
Molecular Weight 706.341 g/mol
SMILES C1(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=C2C(OC(=CC2=O)C2=CC=C(C=C2)OC)=CC(=C1OC)OC(=O)C(C(C(F)(F)F)(F)F)(F)F