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Desthiobenzylpenicillin methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Desthiobenzylpenicillin methyl ester
SpectraBase Compound ID 1YIDnIJ7vIL
InChI InChI=1S/C17H22N2O4/c1-11(2)15(17(22)23-3)19-10-13(16(19)21)18-14(20)9-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,18,20)/t13-,15+/m0/s1
InChIKey JIRPFVZVKKVFKC-DZGCQCFKSA-N
Mol Weight 318.37 g/mol
Molecular Formula C17H22N2O4
Exact Mass 318.157957 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID YI4855vb6U
Name Desthiobenzylpenicillin methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.157957192 u
Formula C17H22N2O4
InChI InChI=1S/C17H22N2O4/c1-11(2)15(17(22)23-3)19-10-13(16(19)21)18-14(20)9-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,18,20)/t13-,15+/m0/s1
InChIKey JIRPFVZVKKVFKC-DZGCQCFKSA-N
Molecular Weight 318.373 g/mol
SMILES C1(N(C[C@@]1(NC(=O)CC1=CC=CC=C1)[H])[C@@](C(=O)OC)(C(C)C)[H])=O