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

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7-{[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SpectraBase Compound ID KZ2XgUq8to2
InChI InChI=1S/C16H19BrN4O4S/c1-7-6-26-15-12(14(23)21(15)13(7)16(24)25)18-10(22)4-5-20-9(3)11(17)8(2)19-20/h12,15H,4-6H2,1-3H3,(H,18,22)(H,24,25)
InChIKey XUYFIZCSLJANOL-UHFFFAOYSA-N
Mol Weight 443.32 g/mol
Molecular Formula C16H19BrN4O4S
Exact Mass 442.031039 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KTX5nAQYwJw
Name 7-{[3-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]amino}-3-methyl-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 442.031039278 u
Formula C16H19BrN4O4S
InChI InChI=1S/C16H19BrN4O4S/c1-7-6-26-15-12(14(23)21(15)13(7)16(24)25)18-10(22)4-5-20-9(3)11(17)8(2)19-20/h12,15H,4-6H2,1-3H3,(H,18,22)(H,24,25)
InChIKey XUYFIZCSLJANOL-UHFFFAOYSA-N
Molecular Weight 443.316 g/mol
SMILES N(C1C(N2C(C(=O)O)=C(CSC12)C)=O)C(CCN1N=C(C)C(=C1C)Br)=O