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Spectral Data   Additional Data   Download  
Molecule
60005294
Chemical name(s)3-CQA; 3-O-caffeoylquinic acid; Chlorogenic acid
Chemical formulaC16H18O9
Molecular weight354.309
Number of double bond equivalents (DBEs)8.0
Number of all rings, size of smallest set of smallest rings2, 2
Canonical name(s)
CAS-Number
Additional information
Links from Unichem: ChEMBL;DrugBank;PubChem ('Drugs of the Future' subset);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;eMolecules;FDA/US... (truncated)
Molecule keywords
DOI
13C Spectrum
60006157 Rating: 10 (10: 10: nmrshiftdb2 quality check: accept/reliability: good (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventDimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]100.0
Assignment Method1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY
Literature
Additional comments
nmrshiftdb2 quality report Download
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H 500.0
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
9-H
10-H
22-H
23-H
24-H
25-H
2-H 7.09
5-H 6.79
6-H 6.98
7-H 7.70
8-H 6.38
1'-H 5.36
2'-H 2.20, 2.17
4'-H 1.96, 2.13
5'-H 4.14
6'-H 3.66






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