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Details
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This molecule with other stereoconfigurations:
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Molecule | 60005294 |
Chemical name(s) | 3-CQA; 3-O-caffeoylquinic acid; Chlorogenic acid
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Chemical formula | C16H18O9 |
Molecular weight | 354.309 |
Number of double bond equivalents (DBEs) | 8.0 |
Number of all rings, size of smallest set of smallest rings | 2, 2 |
Canonical name(s) |
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CAS-Number |
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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)
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Molecule keywords | |
DOI | |
13C Spectrum | 60006157
Rating: 10 (10: 10: nmrshiftdb2 quality check: accept/reliability: good (admin)) |
Type | 13C |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO) |
Field Strength [MHz] | 100.0 |
Assignment Method | 1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY |
Literature |
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Additional comments | |
nmrshiftdb2 quality report |
Download
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Additional information |
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Spectrum categories | |
Type: 13C
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
1
|
T |
38.40 |
| 38.69 | 38.13 |
2
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D |
71.50 |
| 71.22 | 70.25 |
3
|
D |
73.60 |
| 76.09 | 76.7 |
4
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D |
71.97 |
| 71.95 | 72.65 |
5
|
T |
38.20 |
| 38.17 | 38.4 |
6
|
S |
76.91 |
| 73.38 | 71.9 |
7
|
S |
179.51 |
| 177.03 | 180.6 |
12
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S |
169.17 |
| 168.62 | 168.0 |
14
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D |
115.36 |
| 115.19 | 114.6 |
15
|
D |
146.77 |
| 146.79 | 147.7 |
16
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S |
127.49 |
| 127.74 | 127.63 |
17
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D |
115.05 |
| 115.12 | 114.95 |
18
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S |
145.71 |
| 149.58 | 145.74 |
19
|
S |
148.51 |
| 147.08 | 149.0 |
20
|
D |
116.54 |
| 116.43 | 116.28 |
21
|
D |
123.08 |
| 123.0 | 121.95 |
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Type: 13C
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
1
|
T |
38.13 |
| 38.69 | 38.4 |
2
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D |
70.25 |
| 71.22 | 71.5 |
3
|
D |
76.70 |
| 76.09 | 73.6 |
4
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D |
72.65 |
| 71.95 | 71.97 |
5
|
T |
38.40 |
| 38.17 | 38.2 |
6
|
S |
71.90 |
| 73.38 | 76.91 |
7
|
S |
180.60 |
| 177.03 | 179.51 |
12
|
S |
168.00 |
| 168.62 | 169.17 |
14
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D |
114.60 |
| 115.19 | 115.36 |
15
|
D |
147.70 |
| 146.79 | 146.77 |
16
|
S |
127.63 |
| 127.74 | 127.49 |
17
|
D |
114.95 |
| 115.12 | 115.05 |
18
|
S |
145.74 |
| 149.58 | 145.71 |
19
|
S |
149.00 |
| 147.08 | 148.51 |
20
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D |
116.28 |
| 116.43 | 116.54 |
21
|
D |
121.95 |
| 123.0 | 123.08 |
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