4-[(4-Hydroxyphenyl)thio]phenol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01573 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H | |
| Note 1 | 16,17,18,19?20.21.22.23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-[(4-Hydroxyphenyl)thio]phenol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|
| 16 | 7.31 | 1.5 | 0 | 0 | 9.032 | 0 | 0 | 0 |
| 17 | 0 | 7.31 | 0 | 0 | 0 | 9.032 | 0 | 0 |
| 18 | 0 | 0 | 7.31 | 1.5 | 0 | 0 | 9.032 | 0 |
| 19 | 0 | 0 | 0 | 7.31 | 0 | 0 | 0 | 9.032 |
| 20 | 0 | 0 | 0 | 0 | 6.87 | 1.5 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 6.87 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 6.87 | 1.5 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.87 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.86245 | 0.955445 | standard |
| 6.87742 | 1.00058 | standard |
| 7.30274 | 0.999901 | standard |
| 7.3177 | 0.954788 | standard |
| 6.72925 | 0.376823 | standard |
| 6.9566 | 0.999353 | standard |
| 7.22349 | 1.0 | standard |
| 7.45087 | 0.37634 | standard |
| 6.78238 | 0.520123 | standard |
| 6.9329 | 1.0 | standard |
| 7.24726 | 0.999714 | standard |
| 7.39779 | 0.520864 | standard |
| 6.8067 | 0.613706 | standard |
| 6.9193 | 1.0 | standard |
| 7.26086 | 0.999369 | standard |
| 7.37339 | 0.612984 | standard |
| 6.81445 | 0.649887 | standard |
| 6.91442 | 0.999708 | standard |
| 7.26574 | 1.00002 | standard |
| 7.36564 | 0.649473 | standard |
| 6.82056 | 0.677518 | standard |
| 6.91044 | 0.999813 | standard |
| 7.26965 | 1.0 | standard |
| 7.35957 | 0.677757 | standard |
| 6.8465 | 0.820525 | standard |
| 6.89133 | 0.999505 | standard |
| 7.28875 | 1.00007 | standard |
| 7.33366 | 0.81951 | standard |
| 6.85457 | 0.874454 | standard |
| 6.88451 | 1.00001 | standard |
| 7.29565 | 0.999829 | standard |
| 7.32552 | 0.875242 | standard |
| 6.85858 | 0.904314 | standard |
| 6.88096 | 0.996944 | standard |
| 7.2992 | 1.00002 | standard |
| 7.32155 | 0.903589 | standard |
| 6.86087 | 0.923364 | standard |
| 6.87879 | 1.00019 | standard |
| 7.30126 | 0.995725 | standard |
| 7.31918 | 0.92858 | standard |
| 6.86245 | 0.955254 | standard |
| 6.87742 | 1.00058 | standard |
| 7.30274 | 1.00036 | standard |
| 7.3177 | 0.955908 | standard |
| 6.86354 | 0.966701 | standard |
| 6.87634 | 1.00088 | standard |
| 7.30372 | 1.00089 | standard |
| 7.31652 | 0.964914 | standard |
| 6.86403 | 0.985537 | standard |
| 6.87594 | 0.995515 | standard |
| 7.30422 | 1.00111 | standard |
| 7.31613 | 0.987227 | standard |
| 6.86443 | 0.992842 | standard |
| 6.87554 | 1.00108 | standard |
| 7.30451 | 0.995815 | standard |
| 7.31574 | 0.986292 | standard |
| 6.86501 | 0.996696 | standard |
| 6.87496 | 1.00094 | standard |
| 7.3051 | 0.996881 | standard |
| 7.31515 | 0.996123 | standard |
| 6.86531 | 0.994533 | standard |
| 6.87477 | 0.994253 | standard |
| 7.3054 | 1.00094 | standard |
| 7.31485 | 0.9959 | standard |
| 6.8655 | 0.990354 | standard |
| 6.87446 | 1.00113 | standard |
| 7.30559 | 0.994814 | standard |
| 7.31455 | 0.996999 | standard |
| 6.86659 | 0.991008 | standard |
| 6.87348 | 0.991089 | standard |
| 7.30668 | 1.00129 | standard |
| 7.31357 | 0.993003 | standard |