P-xylene
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00790 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| p-xylene | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 9 | 10 | 11 | 15 | 16 | 17 | 18 | 12 | 13 | 14 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 9 | 2.308 | -14.9 | -14.9 | 1.0 | 0 | 0 | 1.0 | 0 | 0 | 0 |
| 10 | 0 | 2.308 | -14.9 | 1.0 | 0 | 0 | 1.0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 2.308 | 1.0 | 0 | 0 | 1.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.065 | 7.5 | 0.1 | 2.0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.065 | 2.0 | 0.1 | 1.0 | 1.0 | 1.0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.065 | 7.5 | 1.0 | 1.0 | 1.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.065 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.308 | -14.9 | -14.9 |
| 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.308 | -14.9 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.308 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.30804 | 1.00024 | standard |
| 7.0654 | 0.594765 | standard |
| 2.30795 | 1.0 | standard |
| 7.06547 | 0.593133 | standard |
| 2.30797 | 1.0 | standard |
| 7.06542 | 0.593673 | standard |
| 2.30798 | 1.00001 | standard |
| 7.06539 | 0.592535 | standard |
| 2.30797 | 1.00001 | standard |
| 7.06539 | 0.59424 | standard |
| 2.30797 | 1.0 | standard |
| 7.06539 | 0.593961 | standard |
| 2.30798 | 1.00003 | standard |
| 7.06538 | 0.593316 | standard |
| 2.30798 | 1.00007 | standard |
| 7.06537 | 0.592546 | standard |
| 2.30804 | 1.00009 | standard |
| 7.06539 | 0.597873 | standard |
| 2.30804 | 1.00023 | standard |
| 7.0654 | 0.594204 | standard |
| 2.30804 | 1.00024 | standard |
| 7.06538 | 0.581958 | standard |
| 2.30804 | 1.00043 | standard |
| 7.06538 | 0.574523 | standard |
| 2.30804 | 1.00061 | standard |
| 7.06539 | 0.601644 | standard |
| 2.30804 | 1.0005 | standard |
| 7.06539 | 0.582609 | standard |
| 2.30804 | 1.00051 | standard |
| 7.06539 | 0.589698 | standard |
| 2.30804 | 1.0005 | standard |
| 7.06539 | 0.580649 | standard |
| 2.30804 | 1.00055 | standard |
| 7.06537 | 0.602086 | standard |
| 2.30805 | 1.00039 | standard |
| 7.06535 | 0.595189 | standard |
| 2.30805 | 1.00048 | standard |
| 7.06533 | 0.621408 | standard |