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Warfarin, heptafluorobutyrate

View entire compound with spectra: 1 NMR

Warfarin, heptafluorobutyrate
SpectraBase Compound ID G6iAaqF6wf2
InChI InChI=1S/C23H15F7O5/c1-12(31)11-15(13-7-3-2-4-8-13)17-18(14-9-5-6-10-16(14)34-19(17)32)35-20(33)21(24,25)22(26,27)23(28,29)30/h2-10,15H,11H2,1H3
InChIKey HHBJHKLUCLWFHB-UHFFFAOYSA-N
Mol Weight 504.36 g/mol
Molecular Formula C23H15F7O5
Exact Mass 504.080771 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4VzX8y31zur
Name Warfarin, heptafluorobutyrate
Comments Computed using HOSE algorithm
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Exact Mass 504.080770719 u
Formula C23H15F7O5
InChI InChI=1S/C23H15F7O5/c1-12(31)11-15(13-7-3-2-4-8-13)17-18(14-9-5-6-10-16(14)34-19(17)32)35-20(33)21(24,25)22(26,27)23(28,29)30/h2-10,15H,11H2,1H3
InChIKey HHBJHKLUCLWFHB-UHFFFAOYSA-N
Molecular Weight 504.357 g/mol
SMILES C1(=C(C2=CC=CC=C2OC1=O)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(CC(=O)C)C1=CC=CC=C1