Caffeine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01212 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | |
| Note 1 | 15,16,17?18,19,20?21,22,23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Caffeine | Solute | Saturated1 |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 15 | 16 | 17 | 24 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.879 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 3.879 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.879 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 7.876 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.397 | -12.5 | -12.5 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.397 | -12.5 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 3.397 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.23 | -12.5 | -12.5 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.23 | -12.5 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.23 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.2296 | 1.0 | standard |
| 3.39703 | 0.999251 | standard |
| 3.87857 | 0.999465 | standard |
| 7.87559 | 0.328083 | standard |
| 3.22968 | 0.99914 | standard |
| 3.39695 | 1.0 | standard |
| 3.87857 | 0.980205 | standard |
| 7.87559 | 0.319971 | standard |
| 3.22961 | 0.999168 | standard |
| 3.39701 | 1.0 | standard |
| 3.87857 | 0.990645 | standard |
| 7.87559 | 0.324873 | standard |
| 3.2296 | 0.999439 | standard |
| 3.39702 | 1.0 | standard |
| 3.87857 | 0.994945 | standard |
| 7.87559 | 0.326631 | standard |
| 3.2296 | 0.998957 | standard |
| 3.39702 | 1.0 | standard |
| 3.87857 | 0.995565 | standard |
| 7.87559 | 0.32642 | standard |
| 3.2296 | 0.999057 | standard |
| 3.39702 | 1.0 | standard |
| 3.87857 | 0.996826 | standard |
| 7.87559 | 0.327212 | standard |
| 3.2296 | 1.0 | standard |
| 3.39702 | 0.998872 | standard |
| 3.87857 | 0.999055 | standard |
| 7.87559 | 0.328402 | standard |
| 3.2296 | 0.999052 | standard |
| 3.39703 | 1.0 | standard |
| 3.87857 | 0.999573 | standard |
| 7.87559 | 0.327571 | standard |
| 3.2296 | 0.999934 | standard |
| 3.39703 | 1.0 | standard |
| 3.87857 | 0.999728 | standard |
| 7.87559 | 0.328401 | standard |
| 3.2296 | 1.0 | standard |
| 3.39703 | 0.999749 | standard |
| 3.87857 | 0.999704 | standard |
| 7.87559 | 0.327933 | standard |
| 3.2296 | 0.999977 | standard |
| 3.39703 | 0.999901 | standard |
| 3.87857 | 1.0 | standard |
| 7.87559 | 0.328273 | standard |
| 3.2296 | 1.0 | standard |
| 3.39703 | 0.999688 | standard |
| 3.87857 | 0.999388 | standard |
| 7.87559 | 0.328627 | standard |
| 3.2296 | 0.999185 | standard |
| 3.39703 | 1.0 | standard |
| 3.87857 | 0.999348 | standard |
| 7.87559 | 0.327919 | standard |
| 3.2296 | 0.999872 | standard |
| 3.39703 | 1.0 | standard |
| 3.87857 | 0.999603 | standard |
| 7.87559 | 0.32833 | standard |
| 3.2296 | 1.0 | standard |
| 3.39703 | 0.999744 | standard |
| 3.87857 | 0.999495 | standard |
| 7.87559 | 0.32789 | standard |
| 3.2296 | 0.999845 | standard |
| 3.39703 | 0.999444 | standard |
| 3.87857 | 1.0 | standard |
| 7.87559 | 0.328771 | standard |
| 3.2296 | 0.999416 | standard |
| 3.39703 | 0.999001 | standard |
| 3.87857 | 1.0 | standard |
| 7.87559 | 0.328054 | standard |
| 3.2296 | 0.999508 | standard |
| 3.39703 | 0.999156 | standard |
| 3.87857 | 1.0 | standard |
| 7.87559 | 0.327549 | standard |
| 3.2296 | 0.999799 | standard |
| 3.39703 | 0.999294 | standard |
| 3.87857 | 1.0 | standard |
| 7.87559 | 0.329073 | standard |