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N-Formylcoclaurine

View entire compound with spectra: 1 NMR, and 1 FTIR

N-Formylcoclaurine
SpectraBase Compound ID HssQHth2eB2
InChI InChI=1S/C18H19NO4/c1-23-18-9-13-6-7-19(11-20)16(15(13)10-17(18)22)8-12-2-4-14(21)5-3-12/h2-5,9-11,16,21-22H,6-8H2,1H3
InChIKey QFZUPJDTHYGCHH-UHFFFAOYSA-N
Mol Weight 313.35 g/mol
Molecular Formula C18H19NO4
Exact Mass 313.131408 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6TFgSYCW147
Name N-Formylcoclaurine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 313.131408092 u
Formula C18H19NO4
InChI InChI=1S/C18H19NO4/c1-23-18-9-13-6-7-19(11-20)16(15(13)10-17(18)22)8-12-2-4-14(21)5-3-12/h2-5,9-11,16,21-22H,6-8H2,1H3
InChIKey QFZUPJDTHYGCHH-UHFFFAOYSA-N
Molecular Weight 313.353 g/mol
SMILES COC1=CC=2CCN(C=O)C(C2C=C1O)CC1=CC=C(O)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.822346