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Cimifugin, diacetate

View entire compound with spectra: 1 NMR

Cimifugin, diacetate
SpectraBase Compound ID 9nDhehn7SJD
InChI InChI=1S/C20H22O8/c1-10(21)25-9-12-6-14(23)18-16(26-12)8-15-13(19(18)24-5)7-17(27-15)20(3,4)28-11(2)22/h6,8,17H,7,9H2,1-5H3/t17-/m0/s1
InChIKey NBKXSYWGQOOMLR-KRWDZBQOSA-N
Mol Weight 390.39 g/mol
Molecular Formula C20H22O8
Exact Mass 390.131468 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3ubWgGsIuzc
Name Cimifugin, diacetate
Comments Computed using HOSE algorithm
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Exact Mass 390.131467660 u
Formula C20H22O8
InChI InChI=1S/C20H22O8/c1-10(21)25-9-12-6-14(23)18-16(26-12)8-15-13(19(18)24-5)7-17(27-15)20(3,4)28-11(2)22/h6,8,17H,7,9H2,1-5H3/t17-/m0/s1
InChIKey NBKXSYWGQOOMLR-KRWDZBQOSA-N
Molecular Weight 390.388 g/mol
SMILES C1(=CC(C2=C(C3=C(C=C2O1)O[C@@](C3)(C(OC(=O)C)(C)C)[H])OC)=O)COC(=O)C