2-[(4-Chlorophenyl)thio]acetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02296 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | |
| Note 1 | 13,14?15,16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[(4-Chlorophenyl)thio]acetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 7.358 | 1.5 | 8.671 | 0 | 0 | 0 |
| 14 | 0 | 7.358 | 0 | 8.671 | 0 | 0 |
| 15 | 0 | 0 | 7.32 | 1.5 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.32 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.625 | -14.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.625 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.62486 | 1.0 | standard |
| 7.31171 | 0.279361 | standard |
| 7.32613 | 0.57383 | standard |
| 7.35247 | 0.574365 | standard |
| 7.36696 | 0.279297 | standard |
| 3.62486 | 0.505484 | standard |
| 7.33933 | 1.0 | standard |
| 3.62486 | 0.516486 | standard |
| 7.33931 | 1.0 | standard |
| 3.62486 | 0.538235 | standard |
| 7.33933 | 1.00001 | standard |
| 3.62486 | 0.556206 | standard |
| 7.2395 | 0.028401 | standard |
| 7.33933 | 1.00001 | standard |
| 7.43922 | 0.0284004 | standard |
| 3.62486 | 0.581246 | standard |
| 7.24848 | 0.0326684 | standard |
| 7.33933 | 1.00001 | standard |
| 7.43024 | 0.032698 | standard |
| 3.62486 | 1.0 | standard |
| 7.28826 | 0.118031 | standard |
| 7.33316 | 0.902089 | standard |
| 7.34551 | 0.902089 | standard |
| 7.39041 | 0.118031 | standard |
| 3.62486 | 1.0 | standard |
| 7.30069 | 0.177455 | standard |
| 7.33014 | 0.718416 | standard |
| 7.34849 | 0.717018 | standard |
| 7.37798 | 0.177433 | standard |
| 3.62486 | 1.0 | standard |
| 7.30648 | 0.222559 | standard |
| 7.32831 | 0.643235 | standard |
| 7.35036 | 0.643235 | standard |
| 7.37219 | 0.222559 | standard |
| 3.62486 | 1.0 | standard |
| 7.3097 | 0.254679 | standard |
| 7.32706 | 0.600221 | standard |
| 7.35161 | 0.600221 | standard |
| 7.36897 | 0.254678 | standard |
| 3.62486 | 1.0 | standard |
| 7.31171 | 0.279359 | standard |
| 7.32613 | 0.573833 | standard |
| 7.35247 | 0.574369 | standard |
| 7.36696 | 0.279296 | standard |
| 3.62486 | 1.0 | standard |
| 7.31309 | 0.297413 | standard |
| 7.3254 | 0.552461 | standard |
| 7.3532 | 0.552079 | standard |
| 7.36555 | 0.298579 | standard |
| 3.62486 | 1.0 | standard |
| 7.31361 | 0.305556 | standard |
| 7.32517 | 0.543997 | standard |
| 7.3535 | 0.543997 | standard |
| 7.36506 | 0.305556 | standard |
| 3.62486 | 1.0 | standard |
| 7.31411 | 0.312139 | standard |
| 7.32491 | 0.535435 | standard |
| 7.35376 | 0.535435 | standard |
| 7.36456 | 0.312139 | standard |
| 3.62486 | 1.0 | standard |
| 7.31483 | 0.32567 | standard |
| 7.32441 | 0.522795 | standard |
| 7.35419 | 0.522308 | standard |
| 7.36384 | 0.325586 | standard |
| 3.62486 | 1.0 | standard |
| 7.31512 | 0.328926 | standard |
| 7.32421 | 0.518461 | standard |
| 7.35439 | 0.517975 | standard |
| 7.36348 | 0.329584 | standard |
| 3.62486 | 1.0 | standard |
| 7.31542 | 0.333761 | standard |
| 7.32408 | 0.513428 | standard |
| 7.35459 | 0.513433 | standard |
| 7.36325 | 0.334466 | standard |
| 3.62486 | 1.0 | standard |
| 7.3166 | 0.354061 | standard |
| 7.32329 | 0.493592 | standard |
| 7.35537 | 0.493592 | standard |
| 7.36207 | 0.354061 | standard |