Methyl 2-(phenylthio)acetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03326 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | |
| Note 1 | aromatic contaminants |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 2-(phenylthio)acetate | 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 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 3.687 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.687 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.687 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.336 | 8.173 | 8.173 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.396 | 1.5 | 7.16 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.396 | 0 | 7.16 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.446 | 1.5 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.446 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | -14.0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666711 | standard |
| 7.32095 | 0.0534142 | standard |
| 7.33439 | 0.1157 | standard |
| 7.34744 | 0.122491 | standard |
| 7.38368 | 0.141649 | standard |
| 7.39539 | 0.245103 | standard |
| 7.40853 | 0.132527 | standard |
| 7.44038 | 0.333158 | standard |
| 7.45202 | 0.211757 | standard |
| 3.68662 | 0.859776 | standard |
| 3.83775 | 0.585501 | standard |
| 7.40269 | 1.0 | standard |
| 3.68656 | 1.0 | standard |
| 3.83788 | 0.673075 | standard |
| 7.40324 | 0.875932 | standard |
| 3.68655 | 1.0 | standard |
| 3.8379 | 0.670199 | standard |
| 7.40201 | 0.659679 | standard |
| 7.41675 | 0.623165 | standard |
| 3.68655 | 1.0 | standard |
| 3.8379 | 0.669436 | standard |
| 7.40109 | 0.576812 | standard |
| 7.42178 | 0.566905 | standard |
| 3.68655 | 1.0 | standard |
| 3.8379 | 0.668951 | standard |
| 7.22378 | 0.00834912 | standard |
| 7.40058 | 0.511246 | standard |
| 7.42337 | 0.523867 | standard |
| 7.46322 | 0.153157 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.667144 | standard |
| 7.29258 | 0.02057 | standard |
| 7.3227 | 0.0523813 | standard |
| 7.33063 | 0.0597885 | standard |
| 7.36429 | 0.222319 | standard |
| 7.39418 | 0.274624 | standard |
| 7.43239 | 0.385277 | standard |
| 7.46316 | 0.10973 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.66683 | standard |
| 7.3051 | 0.031603 | standard |
| 7.32995 | 0.0729521 | standard |
| 7.3328 | 0.0725562 | standard |
| 7.35442 | 0.136076 | standard |
| 7.37313 | 0.152517 | standard |
| 7.39479 | 0.245489 | standard |
| 7.41858 | 0.132899 | standard |
| 7.42322 | 0.145649 | standard |
| 7.43706 | 0.331684 | standard |
| 7.45859 | 0.141104 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666755 | standard |
| 7.31302 | 0.0412149 | standard |
| 7.3327 | 0.0909679 | standard |
| 7.35154 | 0.132282 | standard |
| 7.37809 | 0.143734 | standard |
| 7.39497 | 0.242933 | standard |
| 7.41423 | 0.124853 | standard |
| 7.43849 | 0.347013 | standard |
| 7.45549 | 0.17539 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666802 | standard |
| 7.31782 | 0.0479502 | standard |
| 7.33376 | 0.104084 | standard |
| 7.34923 | 0.12775 | standard |
| 7.38137 | 0.141964 | standard |
| 7.39523 | 0.245767 | standard |
| 7.41091 | 0.12938 | standard |
| 7.43955 | 0.339811 | standard |
| 7.45339 | 0.196209 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666667 | standard |
| 7.32095 | 0.0534011 | standard |
| 7.33439 | 0.115662 | standard |
| 7.34744 | 0.122508 | standard |
| 7.38368 | 0.141651 | standard |
| 7.39539 | 0.245048 | standard |
| 7.40853 | 0.132465 | standard |
| 7.44038 | 0.333099 | standard |
| 7.45202 | 0.21169 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666681 | standard |
| 7.32318 | 0.0577311 | standard |
| 7.33472 | 0.124323 | standard |
| 7.34605 | 0.118405 | standard |
| 7.38537 | 0.142162 | standard |
| 7.39552 | 0.243709 | standard |
| 7.4068 | 0.134501 | standard |
| 7.44102 | 0.3276 | standard |
| 7.45102 | 0.221817 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666698 | standard |
| 7.32407 | 0.0592683 | standard |
| 7.33482 | 0.128746 | standard |
| 7.34543 | 0.116649 | standard |
| 7.3861 | 0.142892 | standard |
| 7.39559 | 0.242769 | standard |
| 7.40609 | 0.136422 | standard |
| 7.44132 | 0.325987 | standard |
| 7.45067 | 0.226773 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666687 | standard |
| 7.32481 | 0.0609153 | standard |
| 7.33495 | 0.132664 | standard |
| 7.34493 | 0.114498 | standard |
| 7.38665 | 0.143131 | standard |
| 7.3956 | 0.240515 | standard |
| 7.40548 | 0.136284 | standard |
| 7.44155 | 0.325113 | standard |
| 7.45031 | 0.231528 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666507 | standard |
| 7.3261 | 0.0633282 | standard |
| 7.33507 | 0.13734 | standard |
| 7.34404 | 0.112062 | standard |
| 7.3877 | 0.143223 | standard |
| 7.39569 | 0.23888 | standard |
| 7.40445 | 0.140336 | standard |
| 7.44194 | 0.323228 | standard |
| 7.44975 | 0.237854 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666608 | standard |
| 7.32662 | 0.0645272 | standard |
| 7.33516 | 0.139632 | standard |
| 7.34365 | 0.110617 | standard |
| 7.38811 | 0.143537 | standard |
| 7.39571 | 0.240187 | standard |
| 7.40405 | 0.139484 | standard |
| 7.44212 | 0.318963 | standard |
| 7.44952 | 0.239473 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666622 | standard |
| 7.32709 | 0.065274 | standard |
| 7.33524 | 0.141892 | standard |
| 7.34327 | 0.109579 | standard |
| 7.38851 | 0.14321 | standard |
| 7.39572 | 0.236141 | standard |
| 7.40364 | 0.140152 | standard |
| 7.44224 | 0.318104 | standard |
| 7.44927 | 0.243705 | standard |
| 3.68655 | 1.0 | standard |
| 3.83791 | 0.666663 | standard |
| 7.32917 | 0.0701216 | standard |
| 7.33542 | 0.150888 | standard |
| 7.34166 | 0.104195 | standard |
| 7.39021 | 0.145827 | standard |
| 7.39581 | 0.237016 | standard |
| 7.40189 | 0.143602 | standard |
| 7.44296 | 0.311624 | standard |
| 7.4484 | 0.25286 | standard |