L-Citrulline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.03094 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 | |
| Note 1 | Strong and weak coupling a little confusing, will come back to it. | |
| Note 2 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| L-Citrulline | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|
| 13 | 1.596 | -11.362 | 1.844 | 16.975 | 7.922 | 6.16 | 0 |
| 14 | 0 | 1.528 | 6.293 | 1.603 | 5.874 | 7.653 | 0 |
| 15 | 0 | 0 | 1.879 | -16.321 | 0 | 0 | 6.582 |
| 16 | 0 | 0 | 0 | 1.861 | 0 | 0 | 5.69 |
| 17 | 0 | 0 | 0 | 0 | 3.142 | -14.081 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.129 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 3.745 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.49908 | 0.0499065 | standard |
| 1.50617 | 0.0878121 | standard |
| 1.51197 | 0.119465 | standard |
| 1.51757 | 0.222228 | standard |
| 1.5221 | 0.205466 | standard |
| 1.52884 | 0.295539 | standard |
| 1.53919 | 0.238483 | standard |
| 1.54215 | 0.227631 | standard |
| 1.54988 | 0.122992 | standard |
| 1.55382 | 0.107051 | standard |
| 1.55964 | 0.0922336 | standard |
| 1.56862 | 0.111102 | standard |
| 1.57124 | 0.148324 | standard |
| 1.57991 | 0.184419 | standard |
| 1.58236 | 0.188508 | standard |
| 1.59089 | 0.24722 | standard |
| 1.60177 | 0.243439 | standard |
| 1.61173 | 0.158875 | standard |
| 1.62188 | 0.126336 | standard |
| 1.63284 | 0.0604748 | standard |
| 1.6499 | 0.0109024 | standard |
| 1.82221 | 0.0499528 | standard |
| 1.8262 | 0.0640998 | standard |
| 1.83185 | 0.0593625 | standard |
| 1.83584 | 0.0695825 | standard |
| 1.8493 | 0.261086 | standard |
| 1.85321 | 0.2729 | standard |
| 1.85921 | 0.475858 | standard |
| 1.86269 | 0.329282 | standard |
| 1.86972 | 0.812995 | standard |
| 1.87977 | 0.733434 | standard |
| 1.88618 | 0.387634 | standard |
| 1.89618 | 0.0894193 | standard |
| 1.90657 | 0.0545061 | standard |
| 1.91463 | 0.015729 | standard |
| 3.09941 | 0.0371003 | standard |
| 3.11063 | 0.0738351 | standard |
| 3.12302 | 0.559625 | standard |
| 3.12597 | 0.562429 | standard |
| 3.13459 | 1.00003 | standard |
| 3.13648 | 0.917072 | standard |
| 3.14587 | 0.556735 | standard |
| 3.14903 | 0.554311 | standard |
| 3.16167 | 0.0679167 | standard |
| 3.17253 | 0.0367039 | standard |
| 3.73527 | 0.465956 | standard |
| 3.7455 | 0.854966 | standard |
| 3.75567 | 0.4662 | standard |