2-(2-Thienylsulfonyl)acetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.13583 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2 | |
| Note 1 | 15,16 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(2-Thienylsulfonyl)acetonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|
| 12 | 7.361 | 4.244 | 4.998 | 0 | 0 |
| 13 | 0 | 8.003 | 1.528 | 0 | 0 |
| 14 | 0 | 0 | 8.139 | 0 | 0 |
| 15 | 0 | 0 | 0 | 4.558 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 4.558 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.5578 | 1.0 | standard |
| 7.35321 | 0.137964 | standard |
| 7.36086 | 0.228676 | standard |
| 7.36851 | 0.137964 | standard |
| 7.99887 | 0.178517 | standard |
| 8.00074 | 0.186613 | standard |
| 8.00571 | 0.184396 | standard |
| 8.00775 | 0.175659 | standard |
| 8.13413 | 0.175601 | standard |
| 8.13599 | 0.180357 | standard |
| 8.14236 | 0.180351 | standard |
| 8.14421 | 0.175591 | standard |
| 4.5578 | 1.0 | standard |
| 7.23754 | 0.103531 | standard |
| 7.35157 | 0.236456 | standard |
| 7.466 | 0.183759 | standard |
| 7.97001 | 0.260623 | standard |
| 8.07044 | 0.384611 | standard |
| 8.18882 | 0.180034 | standard |
| 4.5578 | 1.0 | standard |
| 7.2804 | 0.113701 | standard |
| 7.3568 | 0.233927 | standard |
| 7.43324 | 0.167285 | standard |
| 7.98029 | 0.227991 | standard |
| 8.03071 | 0.179589 | standard |
| 8.05236 | 0.20743 | standard |
| 8.08911 | 0.241744 | standard |
| 8.1719 | 0.178588 | standard |
| 4.5578 | 1.0 | standard |
| 7.30121 | 0.119257 | standard |
| 7.35859 | 0.232702 | standard |
| 7.41604 | 0.159446 | standard |
| 7.98579 | 0.214611 | standard |
| 8.02269 | 0.173249 | standard |
| 8.03819 | 0.182477 | standard |
| 8.10187 | 0.209547 | standard |
| 8.11614 | 0.185604 | standard |
| 8.16357 | 0.178508 | standard |
| 8.17711 | 0.155494 | standard |
| 4.5578 | 1.0 | standard |
| 7.30811 | 0.121207 | standard |
| 7.35908 | 0.232083 | standard |
| 7.41021 | 0.156893 | standard |
| 7.98761 | 0.210569 | standard |
| 8.02039 | 0.173058 | standard |
| 8.03408 | 0.179797 | standard |
| 8.10593 | 0.20333 | standard |
| 8.11881 | 0.183907 | standard |
| 8.16071 | 0.178232 | standard |
| 8.17332 | 0.156678 | standard |
| 4.5578 | 1.0 | standard |
| 7.31354 | 0.122773 | standard |
| 7.35943 | 0.231768 | standard |
| 7.40536 | 0.154931 | standard |
| 7.98904 | 0.207583 | standard |
| 8.01857 | 0.173086 | standard |
| 8.03091 | 0.178233 | standard |
| 8.10913 | 0.198886 | standard |
| 8.12089 | 0.182574 | standard |
| 8.15857 | 0.178303 | standard |
| 8.16992 | 0.158274 | standard |
| 4.5578 | 1.0 | standard |
| 7.33761 | 0.130117 | standard |
| 7.36056 | 0.231264 | standard |
| 7.38352 | 0.146202 | standard |
| 7.99018 | 0.177631 | standard |
| 7.996 | 0.195403 | standard |
| 8.01073 | 0.177634 | standard |
| 8.01679 | 0.176304 | standard |
| 8.124 | 0.18443 | standard |
| 8.12991 | 0.180023 | standard |
| 8.14863 | 0.177852 | standard |
| 8.15461 | 0.164431 | standard |
| 4.5578 | 1.0 | standard |
| 7.34541 | 0.135246 | standard |
| 7.36076 | 0.23075 | standard |
| 7.37612 | 0.14061 | standard |
| 7.9944 | 0.174601 | standard |
| 7.99845 | 0.189489 | standard |
| 8.00823 | 0.181859 | standard |
| 8.0122 | 0.178482 | standard |
| 8.12902 | 0.179234 | standard |
| 8.13291 | 0.178215 | standard |
| 8.14551 | 0.180486 | standard |
| 8.14936 | 0.170063 | standard |
| 4.5578 | 1.0 | standard |
| 7.34935 | 0.137903 | standard |
| 7.36086 | 0.230076 | standard |
| 7.37236 | 0.137904 | standard |
| 7.99657 | 0.173642 | standard |
| 7.99962 | 0.18708 | standard |
| 8.00689 | 0.183888 | standard |
| 8.00998 | 0.176991 | standard |
| 8.13157 | 0.176975 | standard |
| 8.13445 | 0.177517 | standard |
| 8.14395 | 0.180623 | standard |
| 8.14681 | 0.173698 | standard |
| 4.5578 | 1.0 | standard |
| 7.35163 | 0.13782 | standard |
| 7.36086 | 0.230741 | standard |
| 7.37009 | 0.13782 | standard |
| 7.99793 | 0.175485 | standard |
| 8.00035 | 0.186229 | standard |
| 8.00615 | 0.184567 | standard |
| 8.00858 | 0.177248 | standard |
| 8.13306 | 0.174305 | standard |
| 8.13546 | 0.17771 | standard |
| 8.143 | 0.181352 | standard |
| 8.14522 | 0.174902 | standard |
| 4.5578 | 1.0 | standard |
| 7.35321 | 0.137964 | standard |
| 7.36086 | 0.228678 | standard |
| 7.36851 | 0.137964 | standard |
| 7.99887 | 0.178519 | standard |
| 8.00074 | 0.186614 | standard |
| 8.00571 | 0.184398 | standard |
| 8.00775 | 0.175661 | standard |
| 8.13413 | 0.175602 | standard |
| 8.13599 | 0.180359 | standard |
| 8.14236 | 0.180353 | standard |
| 8.14421 | 0.175592 | standard |
| 4.5578 | 1.0 | standard |
| 7.35429 | 0.137725 | standard |
| 7.36091 | 0.234312 | standard |
| 7.36742 | 0.138061 | standard |
| 7.99938 | 0.176346 | standard |
| 8.00108 | 0.184593 | standard |
| 8.00539 | 0.184598 | standard |
| 8.0071 | 0.176353 | standard |
| 8.13476 | 0.173761 | standard |
| 8.13644 | 0.178858 | standard |
| 8.14181 | 0.178855 | standard |
| 8.14349 | 0.173755 | standard |
| 4.5578 | 1.0 | standard |
| 7.35479 | 0.137943 | standard |
| 7.36091 | 0.230841 | standard |
| 7.36703 | 0.137943 | standard |
| 7.99964 | 0.175087 | standard |
| 8.00131 | 0.184299 | standard |
| 8.00516 | 0.184302 | standard |
| 8.00683 | 0.175093 | standard |
| 8.13501 | 0.17213 | standard |
| 8.13666 | 0.17738 | standard |
| 8.14172 | 0.180304 | standard |
| 8.14319 | 0.175546 | standard |
| 4.5578 | 1.0 | standard |
| 7.35518 | 0.138026 | standard |
| 7.36091 | 0.227273 | standard |
| 7.36663 | 0.138026 | standard |
| 7.99995 | 0.177714 | standard |
| 8.0014 | 0.186312 | standard |
| 8.00507 | 0.186315 | standard |
| 8.00652 | 0.177718 | standard |
| 8.13532 | 0.174632 | standard |
| 8.13675 | 0.179571 | standard |
| 8.1415 | 0.179568 | standard |
| 8.14292 | 0.174628 | standard |
| 4.5578 | 1.0 | standard |
| 7.35577 | 0.137764 | standard |
| 7.36091 | 0.232822 | standard |
| 7.36604 | 0.137764 | standard |
| 8.00031 | 0.177322 | standard |
| 8.00162 | 0.186135 | standard |
| 8.00486 | 0.186137 | standard |
| 8.00617 | 0.177325 | standard |
| 8.13579 | 0.174204 | standard |
| 8.13707 | 0.17918 | standard |
| 8.14127 | 0.179179 | standard |
| 8.14256 | 0.174201 | standard |
| 4.5578 | 1.0 | standard |
| 7.35607 | 0.13792 | standard |
| 7.36091 | 0.230111 | standard |
| 7.36575 | 0.13792 | standard |
| 8.00037 | 0.173422 | standard |
| 8.00175 | 0.183211 | standard |
| 8.00473 | 0.183213 | standard |
| 8.00611 | 0.173425 | standard |
| 8.13598 | 0.174667 | standard |
| 8.13718 | 0.179572 | standard |
| 8.14117 | 0.17957 | standard |
| 8.14237 | 0.174665 | standard |
| 4.5578 | 1.0 | standard |
| 7.35627 | 0.137701 | standard |
| 7.36091 | 0.227006 | standard |
| 7.36555 | 0.137701 | standard |
| 8.0006 | 0.178398 | standard |
| 8.00172 | 0.186312 | standard |
| 8.00476 | 0.186312 | standard |
| 8.00588 | 0.1784 | standard |
| 8.13604 | 0.171108 | standard |
| 8.13731 | 0.176598 | standard |
| 8.14107 | 0.180366 | standard |
| 8.14217 | 0.175603 | standard |
| 4.5578 | 1.0 | standard |
| 7.35735 | 0.137799 | standard |
| 7.36091 | 0.228566 | standard |
| 7.36446 | 0.137799 | standard |
| 8.00127 | 0.182021 | standard |
| 8.00202 | 0.188955 | standard |
| 8.00445 | 0.188956 | standard |
| 8.0052 | 0.182022 | standard |
| 8.1368 | 0.172815 | standard |
| 8.13772 | 0.178174 | standard |
| 8.14065 | 0.18362 | standard |
| 8.1414 | 0.179232 | standard |