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This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:


Spectral Data   Additional Data   Download  
Molecule
20144325
Chemical name(s)(+)-catechin; (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Chemical formulaC15H14O6
Molecular weight290.268
Number of double bond equivalents (DBEs)9.0
Number of all rings, size of smallest set of smallest rings4, 3
Canonical name(s)
CAS-Number
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)
Molecule keywords
DOI
1H Spectrum
60018557 Rating: 10 (10: nmrshiftdb2 quality check: 10 (accept)/reliability: excellent (admin))
Type1H
Measurement conditions
Temperature [K]298
SolventDimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]900.0
Assignment Method1H, 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).
Additional comments
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Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 D 95.4 95.195.4
2 S 157.7 156.83157.7
3 D 96.1 95.7996.1
4 S 157.2 156.59157.2
5 S 100.6 100.19100.6
6 S 156.9 156.32156.9
7 T 28.8 28.1328.8
8 D 68.3 67.9768.3
9 D 82.7 82.0382.7
10 S 132.2 131.49131.3
11 D 120.0 119.53119.2
12 D 115.6 115.62115.35
13 S 145.7 145.42145.22
14 S 145.6 145.41145.25
15 D 115.2 114.92114.8

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 D 95.10 95.495.4
2 S 156.83 157.7157.7
3 D 95.79 96.196.1
4 S 156.59 157.2157.2
5 S 100.19 100.6100.6
6 S 156.32 156.9156.9
7 T 28.13 28.828.8
8 D 67.97 68.368.3
9 D 82.03 82.782.7
10 S 131.49 132.2131.3
11 D 119.53 120.0119.2
12 D 115.62 115.6115.35
13 S 145.42 145.7145.22
14 S 145.41 145.6145.25
15 D 114.92 115.2114.8

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Spectral Data   Additional Data   Download  
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 95.495.1
2 S 157.70 157.7156.83
3 D 96.10 96.195.79
4 S 157.20 157.2156.59
5 S 100.60 100.6100.19
6 S 156.90 156.9156.32
7 T 28.80 28.828.13
8 D 68.30 68.367.97
9 D 82.70 82.782.03
10 S 131.30 132.2131.49
11 D 119.20 120.0119.53
12 D 115.35 115.6115.62
13 S 145.22 145.7145.42
14 S 145.25 145.6145.41
15 D 114.80 115.2114.92

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