2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02089 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|
| 15 | 7.409 | 9.297 | 0 | 0 | 1.471 | 0 |
| 16 | 0 | 7.919 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.738 | -14.0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 3.738 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.81 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.427 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.73763 | 1.0 | standard |
| 7.40032 | 0.166703 | standard |
| 7.40215 | 0.167683 | standard |
| 7.41596 | 0.188597 | standard |
| 7.41762 | 0.19164 | standard |
| 7.42746 | 0.507303 | standard |
| 7.8092 | 0.34021 | standard |
| 7.81085 | 0.340213 | standard |
| 7.91159 | 0.260517 | standard |
| 7.92706 | 0.245475 | standard |
| 3.73763 | 1.0 | standard |
| 7.28171 | 0.121195 | standard |
| 7.42819 | 0.549814 | standard |
| 7.48021 | 0.316993 | standard |
| 7.51058 | 0.302015 | standard |
| 7.82635 | 0.67799 | standard |
| 8.06037 | 0.156511 | standard |
| 3.73763 | 1.0 | standard |
| 7.3133 | 0.13244 | standard |
| 7.32957 | 0.141797 | standard |
| 7.42792 | 0.54653 | standard |
| 7.46044 | 0.303387 | standard |
| 7.48117 | 0.270608 | standard |
| 7.80231 | 0.381131 | standard |
| 7.8212 | 0.39558 | standard |
| 7.85166 | 0.403204 | standard |
| 8.00808 | 0.183152 | standard |
| 3.73763 | 1.0 | standard |
| 7.33881 | 0.142695 | standard |
| 7.35156 | 0.151279 | standard |
| 7.42787 | 0.550084 | standard |
| 7.80359 | 0.358052 | standard |
| 7.81665 | 0.351583 | standard |
| 7.86749 | 0.332397 | standard |
| 7.98381 | 0.201598 | standard |
| 3.73763 | 1.0 | standard |
| 7.3471 | 0.146131 | standard |
| 7.35856 | 0.154182 | standard |
| 7.42788 | 0.553642 | standard |
| 7.80422 | 0.353144 | standard |
| 7.81579 | 0.345261 | standard |
| 7.87261 | 0.318649 | standard |
| 7.97593 | 0.206921 | standard |
| 3.73763 | 1.0 | standard |
| 7.35365 | 0.148893 | standard |
| 7.36405 | 0.156537 | standard |
| 7.42789 | 0.558407 | standard |
| 7.80479 | 0.348614 | standard |
| 7.81524 | 0.341152 | standard |
| 7.87687 | 0.307907 | standard |
| 7.96984 | 0.211207 | standard |
| 3.73763 | 1.0 | standard |
| 7.38223 | 0.161905 | standard |
| 7.38757 | 0.164242 | standard |
| 7.42764 | 0.68274 | standard |
| 7.80742 | 0.33756 | standard |
| 7.81273 | 0.33769 | standard |
| 7.89701 | 0.277059 | standard |
| 7.94347 | 0.2312 | standard |
| 3.73763 | 1.0 | standard |
| 7.39135 | 0.164119 | standard |
| 7.39501 | 0.165814 | standard |
| 7.4272 | 0.66298 | standard |
| 7.80833 | 0.337746 | standard |
| 7.81181 | 0.337779 | standard |
| 7.90415 | 0.268521 | standard |
| 7.93514 | 0.238214 | standard |
| 3.73763 | 1.0 | standard |
| 7.39595 | 0.166375 | standard |
| 7.39861 | 0.167658 | standard |
| 7.4274 | 0.536562 | standard |
| 7.80875 | 0.336564 | standard |
| 7.8114 | 0.336578 | standard |
| 7.90782 | 0.26447 | standard |
| 7.93103 | 0.241855 | standard |
| 3.73763 | 1.0 | standard |
| 7.39865 | 0.168519 | standard |
| 7.40066 | 0.169539 | standard |
| 7.41724 | 0.194713 | standard |
| 7.41949 | 0.20491 | standard |
| 7.42745 | 0.513766 | standard |
| 7.80893 | 0.334623 | standard |
| 7.81112 | 0.33463 | standard |
| 7.9101 | 0.262092 | standard |
| 7.92865 | 0.244028 | standard |
| 3.73763 | 1.0 | standard |
| 7.40032 | 0.166704 | standard |
| 7.40215 | 0.167684 | standard |
| 7.41596 | 0.188598 | standard |
| 7.41762 | 0.191642 | standard |
| 7.42746 | 0.507304 | standard |
| 7.8092 | 0.340212 | standard |
| 7.81085 | 0.340215 | standard |
| 7.91159 | 0.260517 | standard |
| 7.92706 | 0.245475 | standard |
| 3.73763 | 1.0 | standard |
| 7.40168 | 0.170623 | standard |
| 7.40317 | 0.171488 | standard |
| 7.41484 | 0.177248 | standard |
| 7.4165 | 0.178564 | standard |
| 7.42746 | 0.504607 | standard |
| 7.80933 | 0.337319 | standard |
| 7.81081 | 0.337321 | standard |
| 7.91258 | 0.256199 | standard |
| 7.92587 | 0.249744 | standard |
| 3.73763 | 1.0 | standard |
| 7.40214 | 0.169206 | standard |
| 7.4036 | 0.17008 | standard |
| 7.41454 | 0.177768 | standard |
| 7.416 | 0.178491 | standard |
| 7.42746 | 0.503819 | standard |
| 7.8093 | 0.334517 | standard |
| 7.81075 | 0.334519 | standard |
| 7.91308 | 0.25597 | standard |
| 7.92547 | 0.249948 | standard |
| 3.73763 | 1.0 | standard |
| 7.40251 | 0.168321 | standard |
| 7.40392 | 0.16919 | standard |
| 7.41425 | 0.179621 | standard |
| 7.41548 | 0.17996 | standard |
| 7.42746 | 0.503201 | standard |
| 7.80941 | 0.340167 | standard |
| 7.81064 | 0.340168 | standard |
| 7.91348 | 0.255778 | standard |
| 7.92508 | 0.250134 | standard |
| 3.73763 | 1.0 | standard |
| 7.40328 | 0.167914 | standard |
| 7.40454 | 0.168768 | standard |
| 7.41359 | 0.174073 | standard |
| 7.41485 | 0.174021 | standard |
| 7.42746 | 0.502371 | standard |
| 7.80948 | 0.34021 | standard |
| 7.81057 | 0.340211 | standard |
| 7.91407 | 0.255444 | standard |
| 7.92438 | 0.25043 | standard |
| 3.73763 | 1.0 | standard |
| 7.40357 | 0.169881 | standard |
| 7.40475 | 0.170691 | standard |
| 7.41338 | 0.172398 | standard |
| 7.41456 | 0.17222 | standard |
| 7.42746 | 0.502045 | standard |
| 7.80943 | 0.332718 | standard |
| 7.81061 | 0.332719 | standard |
| 7.91437 | 0.252953 | standard |
| 7.92409 | 0.252945 | standard |
| 3.73763 | 1.0 | standard |
| 7.40386 | 0.170702 | standard |
| 7.40495 | 0.171476 | standard |
| 7.41318 | 0.172929 | standard |
| 7.41427 | 0.172661 | standard |
| 7.42746 | 0.501805 | standard |
| 7.80953 | 0.334478 | standard |
| 7.81062 | 0.334479 | standard |
| 7.91457 | 0.252893 | standard |
| 7.92389 | 0.252886 | standard |
| 3.73763 | 1.0 | standard |
| 7.40513 | 0.173735 | standard |
| 7.40586 | 0.174378 | standard |
| 7.41226 | 0.175023 | standard |
| 7.413 | 0.174552 | standard |
| 7.42746 | 0.500984 | standard |
| 7.80957 | 0.329408 | standard |
| 7.81048 | 0.329409 | standard |
| 7.91566 | 0.252896 | standard |
| 7.9228 | 0.252893 | standard |