Adenine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00477 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) | |
| pKa | 4.3 | |
| pKa | 9.83 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| adenine | Solute | saturatedmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 0.1% |
Spin System Matrix
| 11 | 12 | |
|---|---|---|
| 11 | 8.141 | 0 |
| 12 | 0 | 8.005 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| -0.997078 | 1.6125e-05 | standard |
| 8.00545 | 1.0 | standard |
| 8.14098 | 1.0 | standard |
| -0.933004 | 7.125e-06 | standard |
| 8.00543 | 1.0 | standard |
| 8.141 | 1.0 | standard |
| -0.888271 | 4.125e-06 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| -0.791663 | 3.125e-06 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| -0.993508 | 3.125e-06 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| -0.777876 | 1.125e-06 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |
| 8.00542 | 1.0 | standard |
| 8.14101 | 1.0 | standard |