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General   sdbs/Chloroform-D1 (CDCl3)   NMReDATA_chemie koeln_Classics in Spectroscopy/Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)  
Spectral Data   Additional Data   Download  
Molecule
10016316
Chemical name(s)1,3,7-Trimethylpurine-2,6-dione; 1,3,7-Trimethylxanthine; caffeine; Coffein; Guaranine; Methyltheobromine; Theine
Chemical formulaC8H10N4O2
Molecular weight194.191
Number of double bond equivalents (DBEs)6.0
Number of all rings, size of smallest set of smallest rings3, 2
Canonical name(s)
CAS-Number 58-08-2
Additional information wikidata; ChEBI;
Links from Unichem: DrugBank;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEMBL;Guide to Pharmacology;ChEBI (Chemical Entities of Biological Interest).;PDBe (Protein Data Bank Europe);eMolecules;eMolecules;PubC... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016316
13C Spectrum
60003552 Rating: 10 (10: 10: nmrshiftdb2 quality check: accept/reliability: excellent (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventMethanol-D4 (CD3OD)
Field Strength [MHz]125.0
Assignment Method1D shift positions
Literature Soo Jung Choi; Yong Deog Hong; Bumjin Lee; Jun Seong Park; Hyun Woo Jeong; Wan Gi Kim; Song Seok Shin; Kee Dong Yoon 1; *: Separation of Polyphenols and Caffeine from the Acetone Extract of Fermented Tea Leaves (Camellia sinensis) Using High-Performance Countercurrent Chromatography, in: Molecules, vol. 20/2015, pp. 13216 - 13225 (DOI: 10.3390/molecules200713216).
Additional comments
nmrshiftdb2 quality report Download
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
expt-1
chemie koeln;Classics in Spectroscopy;NMReDATA
expt-2
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
1 S 155.3 155.32155.08154.4155.72154.85
3 S 151.6 148.67151.58151.1151.88151.35
5 S 147.5 151.66148.65148.1149.01147.8
6 S 107.8 107.51107.13106.6107.89107.2
8 D 144.3 141.57143.26142.8142.69143.55
10 Q 27.8 29.727.8729.427.6728.6
11 Q 29.6 27.8830.1427.529.4728.55
12 Q 33.5 33.5733.5933.133.8233.3





Spectral Data   Additional Data   Download  
Type: 1H 500.0
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
expt-1
chemie koeln;Classics in Spectroscopy;NMReDATA
8-H s 8.0 7.5277.99
10-H s;s;s 3.40 3.5743.2
11-H s;s;s 3.21 3.3953.39
12-H s;s;s 3.87 3.9993.87





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
sdbs
expt-1
expt-2
chemie koeln;Classics in Spectroscopy;NMReDATA
expt-3
Prediction 4
hose_lotusv7
1 S 155.72 155.32155.3155.08154.4154.85
3 S 151.88 148.67151.6151.58151.1151.35
5 S 149.01 151.66147.5148.65148.1147.8
6 S 107.89 107.51107.8107.13106.6107.2
8 D 142.69 141.57144.3143.26142.8143.55
10 Q 27.67 29.727.827.8729.428.6
11 Q 29.47 27.8829.630.1427.528.55
12 Q 33.82 33.5733.533.5933.133.3





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
sdbs
expt-1
expt-2
chemie koeln;Classics in Spectroscopy;NMReDATA
expt-3
Prediction 4
acd_lotusv7
1 S 154.85 155.32155.3155.08154.4155.72
3 S 151.35 148.67151.6151.58151.1151.88
5 S 147.80 151.66147.5148.65148.1149.01
6 S 107.20 107.51107.8107.13106.6107.89
8 D 143.55 141.57144.3143.26142.8142.69
10 Q 28.60 29.727.827.8729.427.67
11 Q 28.55 27.8829.630.1427.529.47
12 Q 33.30 33.5733.533.5933.133.82






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