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General   sdbs/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Molecule
10016316
Chemical name(s)Coffein
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 ChEBI;
Links from Unichem: ChEBI (Chemical Entities of Biological Interest).;PubChem ('Thomson Pharma' subset);Guide to Pharmacology;PDBe (Protein Data Bank Europe);DrugCentral;Metabolights;PharmGKB;Brenda;Brenda;Brenda... (truncated)
Molecule keywords
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
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
expt-1
1 S 155.3 155.32154.4
3 S 151.6 148.67151.1
5 S 147.5 151.66148.1
6 S 107.8 107.51106.6
8 D 144.3 141.57142.8
10 Q 27.8 29.729.4
11 Q 29.6 27.8827.5
12 Q 33.5 33.5733.1





Spectral Data   Additional Data   Download  
Type: 1H 500.0
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
8-H s 8.0 7.527
10-H s;s;s 3.40 3.574
11-H s;s;s 3.21 3.395
12-H s;s;s 3.87 3.999






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