|
Search Results
|
|
|
|
You did not do a search!
|
|
|
|
|
|
|
|
Bookmarks
|
|
|
|
You could bookmark structures if you were logged in!
|
|
|
|
|
|
|
Details
|
|
|
|
|
|
|
|
Molecule | 10016316 |
Chemical name(s) | 1,3,7-Trimethylpurine-2,6-dione; 1,3,7-Trimethylxanthine; caffeine; Coffein; Guaranine; Methyltheobromine; Theine
|
Chemical formula | C8H10N4O2 |
Molecular weight | 194.191 |
Number of double bond equivalents (DBEs) | 6.0 |
Number of all rings, size of smallest set of smallest rings | 3, 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 | |
DOI | 10.18716/nmrshiftdb2/10016316 |
13C Spectrum | 60003552
Rating: 10 (10: 10: nmrshiftdb2 quality check: accept/reliability: excellent (admin)) |
Type | 13C |
Measurement conditions
|
Temperature [K] | 298 |
Solvent | Methanol-D4 (CD3OD) |
Field Strength [MHz] | 125.0 |
Assignment Method | 1D 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 | |
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 |
| 155.32 | 155.08 | 154.4 | 155.72 | 154.85 |
3
|
S |
151.6 |
| 148.67 | 151.58 | 151.1 | 151.88 | 151.35 |
5
|
S |
147.5 |
| 151.66 | 148.65 | 148.1 | 149.01 | 147.8 |
6
|
S |
107.8 |
| 107.51 | 107.13 | 106.6 | 107.89 | 107.2 |
8
|
D |
144.3 |
| 141.57 | 143.26 | 142.8 | 142.69 | 143.55 |
10
|
Q |
27.8 |
| 29.7 | 27.87 | 29.4 | 27.67 | 28.6 |
11
|
Q |
29.6 |
| 27.88 | 30.14 | 27.5 | 29.47 | 28.55 |
12
|
Q |
33.5 |
| 33.57 | 33.59 | 33.1 | 33.82 | 33.3 |
|
|
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 |
| 7.527 | 7.99 |
10-H
|
s;s;s |
3.40 |
| 3.574 | 3.2 |
11-H
|
s;s;s |
3.21 |
| 3.395 | 3.39 |
12-H
|
s;s;s |
3.87 |
| 3.999 | 3.87 |
|
|
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 |
| 155.32 | 155.3 | 155.08 | 154.4 | 154.85 |
3
|
S |
151.88 |
| 148.67 | 151.6 | 151.58 | 151.1 | 151.35 |
5
|
S |
149.01 |
| 151.66 | 147.5 | 148.65 | 148.1 | 147.8 |
6
|
S |
107.89 |
| 107.51 | 107.8 | 107.13 | 106.6 | 107.2 |
8
|
D |
142.69 |
| 141.57 | 144.3 | 143.26 | 142.8 | 143.55 |
10
|
Q |
27.67 |
| 29.7 | 27.8 | 27.87 | 29.4 | 28.6 |
11
|
Q |
29.47 |
| 27.88 | 29.6 | 30.14 | 27.5 | 28.55 |
12
|
Q |
33.82 |
| 33.57 | 33.5 | 33.59 | 33.1 | 33.3 |
|
|
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 |
| 155.32 | 155.3 | 155.08 | 154.4 | 155.72 |
3
|
S |
151.35 |
| 148.67 | 151.6 | 151.58 | 151.1 | 151.88 |
5
|
S |
147.80 |
| 151.66 | 147.5 | 148.65 | 148.1 | 149.01 |
6
|
S |
107.20 |
| 107.51 | 107.8 | 107.13 | 106.6 | 107.89 |
8
|
D |
143.55 |
| 141.57 | 144.3 | 143.26 | 142.8 | 142.69 |
10
|
Q |
28.60 |
| 29.7 | 27.8 | 27.87 | 29.4 | 27.67 |
11
|
Q |
28.55 |
| 27.88 | 29.6 | 30.14 | 27.5 | 29.47 |
12
|
Q |
33.30 |
| 33.57 | 33.5 | 33.59 | 33.1 | 33.82 |
|
|
Report incorrect data
Copy molecule link
|
|
|
|
|
|
|
|