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2-[(2,4-Dichlorophenyl)-(2-hydroxy-6-keto-cyclohexen-1-yl)methyl]-3-hydroxy-cyclohex-2-en-1-one
SpectraBase Compound ID JCkWpA0auN5
InChI InChI=1S/C19H18Cl2O4/c20-10-7-8-11(12(21)9-10)17(18-13(22)3-1-4-14(18)23)19-15(24)5-2-6-16(19)25/h7-9,17,22,24H,1-6H2
InChIKey PVMFKFUITPHLEC-UHFFFAOYSA-N
Mol Weight 381.26 g/mol
Molecular Formula C19H18Cl2O4
Exact Mass 380.058214 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LhofEj2Kcvk
Name 2-[(2,4-Dichlorophenyl)-(2-hydroxy-6-keto-cyclohexen-1-yl)methyl]-3-hydroxy-cyclohex-2-en-1-one
Comments Computed using HOSE algorithm
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Exact Mass 380.058214456 u
Formula C19H18Cl2O4
InChI InChI=1S/C19H18Cl2O4/c20-10-7-8-11(12(21)9-10)17(18-13(22)3-1-4-14(18)23)19-15(24)5-2-6-16(19)25/h7-9,17,22,24H,1-6H2
InChIKey PVMFKFUITPHLEC-UHFFFAOYSA-N
Molecular Weight 381.255 g/mol
SMILES C(C1=C(O)CCCC1=O)(C1=C(O)CCCC1=O)C=1C(=CC(=CC1)Cl)Cl