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Pregn-4-ene-3,6-dione

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Pregn-4-ene-3,6-dione
SpectraBase Compound ID 91mdZRmXo1p
InChI InChI=1S/C21H30O2/c1-4-13-5-6-16-15-12-19(23)18-11-14(22)7-9-21(18,3)17(15)8-10-20(13,16)2/h11,13,15-17H,4-10,12H2,1-3H3
InChIKey YIRKIPHQKVTVKT-UHFFFAOYSA-N
Mol Weight 314.47 g/mol
Molecular Formula C21H30O2
Exact Mass 314.22458 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BBoQyoGGjox
Name Pregn-4-ene-3,6-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.224580204 u
Formula C21H30O2
InChI InChI=1S/C21H30O2/c1-4-13-5-6-16-15-12-19(23)18-11-14(22)7-9-21(18,3)17(15)8-10-20(13,16)2/h11,13,15-17H,4-10,12H2,1-3H3
InChIKey YIRKIPHQKVTVKT-UHFFFAOYSA-N
Molecular Weight 314.469 g/mol
SMILES C[C@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@@](CC)(CC4)[H])[H])(CC(C2=CC(CC1)=O)=O)[H])[H]