ADA
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00402 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Carbamoylmethylaminodiacetic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 3.523 | -12.4 | 0 | 0 | 0 | 0 |
| 15 | 0 | 3.523 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 3.407 | -12.4 | 0 | 0 |
| 17 | 0 | 0 | 0 | 3.407 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.407 | -12.4 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.407 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.501249 | standard |
| 3.40709 | 1.0 | standard |
| 3.52127 | 0.556167 | standard |
| 3.40682 | 1.0 | standard |
| 3.52239 | 0.525875 | standard |
| 3.40677 | 1.0 | standard |
| 3.5226 | 0.515514 | standard |
| 3.40676 | 1.0 | standard |
| 3.52263 | 0.511722 | standard |
| 3.40676 | 1.0 | standard |
| 3.52265 | 0.509719 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.502532 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500767 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500559 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.499536 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500041 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500597 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500049 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500065 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500066 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500171 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.499991 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.500053 | standard |
| 3.40675 | 1.0 | standard |
| 3.52269 | 0.499218 | standard |