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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
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Molecule | 20144325 |
Chemical name(s) | (+)-catechin; (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
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Chemical formula | C15H14O6 |
Molecular weight | 290.268 |
Number of double bond equivalents (DBEs) | 9.0 |
Number of all rings, size of smallest set of smallest rings | 4, 3 |
Canonical name(s) |
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CAS-Number |
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Additional information |
ChEBI;
wikidata;
Links from Unichem: Nikkaji;BindingDB;MolPort;SureChEMBL;BindingDB;ZINC;DailyMed;Brenda;rxnorm;MedChemExpress;clinicaltrials;clinicaltrials;FDA/USP Substance Registration System (SRS);Brenda;EPA (Environmental Protection... (truncated)
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Molecule keywords | |
DOI | |
1H Spectrum | 60018557
Rating: 10 (10: nmrshiftdb2 quality check: 10 (accept)/reliability: excellent (admin)) |
Type | 1H |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO) |
Field Strength [MHz] | 900.0 |
Assignment Method | 1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY |
Literature |
Tanja Gödecke; James B. McAlpine; Shao-Nong Chen; David C. Lankin; Birgit U. Jaki; Guido F. Pauli; José G. Napolitano: Orthogonal analytical methods for botanical standardization: Determination of green tea catechins by qNMR and LC–MS/MS, in: Journal of Pharmaceutical and Biomedical Analysis, vol. 93/2014, pp. 59 - 67 (DOI: 10.1016/j.jpba.2013.06.017).
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Additional comments | |
nmrshiftdb2 quality report |
Download
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Additional information |
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Spectrum categories | |
Type: 13C Unreported Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
1
|
D |
95.4 |
| 95.1 | 95.4 |
2
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S |
157.7 |
| 156.83 | 157.7 |
3
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D |
96.1 |
| 95.79 | 96.1 |
4
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S |
157.2 |
| 156.59 | 157.2 |
5
|
S |
100.6 |
| 100.19 | 100.6 |
6
|
S |
156.9 |
| 156.32 | 156.9 |
7
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T |
28.8 |
| 28.13 | 28.8 |
8
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D |
68.3 |
| 67.97 | 68.3 |
9
|
D |
82.7 |
| 82.03 | 82.7 |
10
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S |
132.2 |
| 131.49 | 131.3 |
11
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D |
120.0 |
| 119.53 | 119.2 |
12
|
D |
115.6 |
| 115.62 | 115.35 |
13
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S |
145.7 |
| 145.42 | 145.22 |
14
|
S |
145.6 |
| 145.41 | 145.25 |
15
|
D |
115.2 |
| 114.92 | 114.8 |
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Double click upper part to get resizeable window!
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Type: 13C Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
1
|
D |
95.10 |
| 95.4 | 95.4 |
2
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S |
156.83 |
| 157.7 | 157.7 |
3
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D |
95.79 |
| 96.1 | 96.1 |
4
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S |
156.59 |
| 157.2 | 157.2 |
5
|
S |
100.19 |
| 100.6 | 100.6 |
6
|
S |
156.32 |
| 156.9 | 156.9 |
7
|
T |
28.13 |
| 28.8 | 28.8 |
8
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D |
67.97 |
| 68.3 | 68.3 |
9
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D |
82.03 |
| 82.7 | 82.7 |
10
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S |
131.49 |
| 132.2 | 131.3 |
11
|
D |
119.53 |
| 120.0 | 119.2 |
12
|
D |
115.62 |
| 115.6 | 115.35 |
13
|
S |
145.42 |
| 145.7 | 145.22 |
14
|
S |
145.41 |
| 145.6 | 145.25 |
15
|
D |
114.92 |
| 115.2 | 114.8 |
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Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 |
1
|
D |
95.40 |
| 95.4 | 95.1 |
2
|
S |
157.70 |
| 157.7 | 156.83 |
3
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D |
96.10 |
| 96.1 | 95.79 |
4
|
S |
157.20 |
| 157.2 | 156.59 |
5
|
S |
100.60 |
| 100.6 | 100.19 |
6
|
S |
156.90 |
| 156.9 | 156.32 |
7
|
T |
28.80 |
| 28.8 | 28.13 |
8
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D |
68.30 |
| 68.3 | 67.97 |
9
|
D |
82.70 |
| 82.7 | 82.03 |
10
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S |
131.30 |
| 132.2 | 131.49 |
11
|
D |
119.20 |
| 120.0 | 119.53 |
12
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D |
115.35 |
| 115.6 | 115.62 |
13
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S |
145.22 |
| 145.7 | 145.42 |
14
|
S |
145.25 |
| 145.6 | 145.41 |
15
|
D |
114.80 |
| 115.2 | 114.92 |
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