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3-[(acetyloxy)methyl]-7-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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3-[(acetyloxy)methyl]-7-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SpectraBase Compound ID CcF4vgL1d1e
InChI InChI=1S/C16H18N4O6S/c1-7-10(4-17-19(7)3)13(22)18-11-14(23)20-12(16(24)25)9(5-26-8(2)21)6-27-15(11)20/h4,11,15H,5-6H2,1-3H3,(H,18,22)(H,24,25)
InChIKey RCWZRULUUPXSNC-UHFFFAOYSA-N
Mol Weight 394.4 g/mol
Molecular Formula C16H18N4O6S
Exact Mass 394.094705 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DRUOTToY1uZ
Name 3-[(Acetyloxy)methyl]-7-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 394.094705484 u
Formula C16H18N4O6S
InChI InChI=1S/C16H18N4O6S/c1-7-10(4-17-19(7)3)13(22)18-11-14(23)20-12(16(24)25)9(5-26-8(2)21)6-27-15(11)20/h4,11,15H,5-6H2,1-3H3,(H,18,22)(H,24,25)
InChIKey RCWZRULUUPXSNC-UHFFFAOYSA-N
Molecular Weight 394.402 g/mol
SMILES N(C(C1=C(N(C)N=C1)C)=O)C1C(N2C(C(=O)O)=C(CSC12)COC(=O)C)=O