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Lapachol, heptafluorobutyrate

View entire compound with spectra: 1 NMR

Lapachol, heptafluorobutyrate
SpectraBase Compound ID HnXvdpEHNhW
InChI InChI=1S/C19H13F7O4/c1-9(2)7-8-12-13(27)10-5-3-4-6-11(10)14(28)15(12)30-16(29)17(20,21)18(22,23)19(24,25)26/h3-7H,8H2,1-2H3
InChIKey VEVHRRPOPANDBC-UHFFFAOYSA-N
Mol Weight 438.3 g/mol
Molecular Formula C19H13F7O4
Exact Mass 438.070206 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HtURzPKLhd7
Name Lapachol, heptafluorobutyrate
Comments Computed using HOSE algorithm
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Exact Mass 438.070206036 u
Formula C19H13F7O4
InChI InChI=1S/C19H13F7O4/c1-9(2)7-8-12-13(27)10-5-3-4-6-11(10)14(28)15(12)30-16(29)17(20,21)18(22,23)19(24,25)26/h3-7H,8H2,1-2H3
InChIKey VEVHRRPOPANDBC-UHFFFAOYSA-N
Molecular Weight 438.298 g/mol
SMILES C1(=O)C2=C(C(C(=C1CC=C(C)C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=O)C=CC=C2