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3-(3,4-Dimethoxyphenyl)-3-[(2-ketochromene-3-carbonyl)amino]propionic acid

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

3-(3,4-Dimethoxyphenyl)-3-[(2-ketochromene-3-carbonyl)amino]propionic acid
SpectraBase Compound ID IB3khcmCDnc
InChI InChI=1S/C21H19NO7/c1-27-17-8-7-12(10-18(17)28-2)15(11-19(23)24)22-20(25)14-9-13-5-3-4-6-16(13)29-21(14)26/h3-10,15H,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKey MRZOHXVESLCTCR-UHFFFAOYSA-N
Mol Weight 397.38 g/mol
Molecular Formula C21H19NO7
Exact Mass 397.116152 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bs5aWlge4Q0
Name 3-(3,4-Dimethoxyphenyl)-3-[(2-ketochromene-3-carbonyl)amino]propionic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 397.116151949 u
Formula C21H19NO7
InChI InChI=1S/C21H19NO7/c1-27-17-8-7-12(10-18(17)28-2)15(11-19(23)24)22-20(25)14-9-13-5-3-4-6-16(13)29-21(14)26/h3-10,15H,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKey MRZOHXVESLCTCR-UHFFFAOYSA-N
Molecular Weight 397.383 g/mol
SMILES C=1(C(OC2=C(C1)C=CC=C2)=O)C(NC(CC(=O)O)C=1C=C(OC)C(=CC1)OC)=O