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This molecule with other stereoconfigurations:


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 wikidata;
Links from Unichem: ChEBI (Chemical Entities of Biological Interest).;PubChem ('Drugs of the Future' subset);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEMBL;eMolecules;eMolecules;PubChem Compounds;PubChem ('... (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
Mult.(coupling const.)
Meas.
Shift
1'-H 5.36
2'-H 2.20, 2.17
2-H 7.09
4'-H 1.96, 2.13
5'-H 4.14
5-H 6.79
6'-H 3.66
6-H 6.98
7-H 7.70
8-H 6.38
9-H
10-H
22-H
23-H
24-H
25-H





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 T 38.40 38.6938.13
2 D 71.50 71.2270.25
3 D 73.60 76.0976.7
4 D 71.97 71.9572.65
5 T 38.20 38.1738.4
6 S 76.91 73.3871.9
7 S 179.51 177.03180.6
12 S 169.17 168.62168.0
14 D 115.36 115.19114.6
15 D 146.77 146.79147.7
16 S 127.49 127.74127.63
17 D 115.05 115.12114.95
18 S 145.71 149.58145.74
19 S 148.51 147.08149.0
20 D 116.54 116.43116.28
21 D 123.08 123.0121.95





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 T 38.13 38.6938.4
2 D 70.25 71.2271.5
3 D 76.70 76.0973.6
4 D 72.65 71.9571.97
5 T 38.40 38.1738.2
6 S 71.90 73.3876.91
7 S 180.60 177.03179.51
12 S 168.00 168.62169.17
14 D 114.60 115.19115.36
15 D 147.70 146.79146.77
16 S 127.63 127.74127.49
17 D 114.95 115.12115.05
18 S 145.74 149.58145.71
19 S 149.00 147.08148.51
20 D 116.28 116.43116.54
21 D 121.95 123.0123.08






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