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2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-, dimethyl ester, cis-(.+-.)-

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

2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-, dimethyl ester, cis-(.+-.)-
SpectraBase Compound ID A3qsqXCSf6G
InChI InChI=1S/C22H25NO8/c1-28-19-6-5-12(8-17(19)24)7-15-14-11-18(25)20(29-2)10-13(14)9-16(21(26)30-3)23(15)22(27)31-4/h5-6,8,10-11,15-16,24-25H,7,9H2,1-4H3/t15-,16-/m1/s1
InChIKey XJVGJTISSZXXEA-HZPDHXFCSA-N
Mol Weight 431.44 g/mol
Molecular Formula C22H25NO8
Exact Mass 431.158017 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BchtFdx47Gg
Name 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-, dimethyl ester, cis-(.+-.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 431.158016761 u
Formula C22H25NO8
InChI InChI=1S/C22H25NO8/c1-28-19-6-5-12(8-17(19)24)7-15-14-11-18(25)20(29-2)10-13(14)9-16(21(26)30-3)23(15)22(27)31-4/h5-6,8,10-11,15-16,24-25H,7,9H2,1-4H3/t15-,16-/m1/s1
InChIKey XJVGJTISSZXXEA-HZPDHXFCSA-N
Molecular Weight 431.441 g/mol
SMILES [C@@]1(N([C@@](C2=C(C1)C=C(C(=C2)O)OC)(CC=1C=C(O)C(=CC1)OC)[H])C(=O)OC)(C(=O)OC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.930622