1-Methyl-1,3-dihydrobenzo[c]isothiazol-3-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.13530 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3 | |
| Note 1 | 17?18 | |
| Note 2 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Methyl-1,3-dihydrobenzo[c]isothiazol-3-one | 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 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.598 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.598 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.598 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.729 | 8.542 | 8.763 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.155 | 0 | 8.763 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.78 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.459 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.59768 | 1.0 | standard |
| 7.14016 | 0.0885683 | standard |
| 7.15442 | 0.172344 | standard |
| 7.16856 | 0.097506 | standard |
| 7.4515 | 0.182092 | standard |
| 7.46601 | 0.167979 | standard |
| 7.71382 | 0.0741892 | standard |
| 7.72814 | 0.169675 | standard |
| 7.74223 | 0.121424 | standard |
| 7.7734 | 0.221308 | standard |
| 7.78788 | 0.131117 | standard |
| 3.59768 | 1.0 | standard |
| 6.99327 | 0.0548961 | standard |
| 7.20881 | 0.153351 | standard |
| 7.38952 | 0.334443 | standard |
| 7.7216 | 0.379889 | standard |
| 7.80134 | 0.334014 | standard |
| 3.59768 | 1.0 | standard |
| 7.13228 | 0.105284 | standard |
| 7.21049 | 0.122591 | standard |
| 7.26713 | 0.122522 | standard |
| 7.40309 | 0.263041 | standard |
| 7.54857 | 0.147091 | standard |
| 7.74357 | 0.327339 | standard |
| 7.78934 | 0.361629 | standard |
| 3.59768 | 1.0 | standard |
| 7.07143 | 0.0583501 | standard |
| 7.14212 | 0.112075 | standard |
| 7.17568 | 0.101186 | standard |
| 7.21332 | 0.108073 | standard |
| 7.24124 | 0.106155 | standard |
| 7.32396 | 0.0459511 | standard |
| 7.41409 | 0.234828 | standard |
| 7.52189 | 0.132519 | standard |
| 7.60342 | 0.06153 | standard |
| 7.78002 | 0.37927 | standard |
| 3.59768 | 1.0 | standard |
| 7.07728 | 0.0588411 | standard |
| 7.1448 | 0.114962 | standard |
| 7.21257 | 0.105007 | standard |
| 7.23162 | 0.103362 | standard |
| 7.30388 | 0.03562 | standard |
| 7.41804 | 0.227539 | standard |
| 7.51406 | 0.134141 | standard |
| 7.61894 | 0.0565252 | standard |
| 7.71957 | 0.237101 | standard |
| 7.77683 | 0.385327 | standard |
| 3.59768 | 1.0 | standard |
| 7.08254 | 0.0596341 | standard |
| 7.14676 | 0.11815 | standard |
| 7.21138 | 0.10352 | standard |
| 7.29024 | 0.0298481 | standard |
| 7.42137 | 0.222347 | standard |
| 7.50795 | 0.136536 | standard |
| 7.6304 | 0.054553 | standard |
| 7.71973 | 0.224247 | standard |
| 7.77428 | 0.39146 | standard |
| 3.59768 | 1.0 | standard |
| 7.1123 | 0.0725298 | standard |
| 7.15265 | 0.146367 | standard |
| 7.19246 | 0.104093 | standard |
| 7.4384 | 0.198913 | standard |
| 7.48192 | 0.153938 | standard |
| 7.68097 | 0.0584811 | standard |
| 7.72436 | 0.169669 | standard |
| 7.76442 | 0.386437 | standard |
| 7.80747 | 0.0740022 | standard |
| 3.59768 | 1.0 | standard |
| 7.12602 | 0.0799925 | standard |
| 7.1537 | 0.162163 | standard |
| 7.18123 | 0.102282 | standard |
| 7.44478 | 0.190395 | standard |
| 7.47385 | 0.160683 | standard |
| 7.69768 | 0.0645241 | standard |
| 7.72623 | 0.164081 | standard |
| 7.75357 | 0.179672 | standard |
| 7.76903 | 0.273061 | standard |
| 7.79779 | 0.0946687 | standard |
| 3.59768 | 1.0 | standard |
| 7.13303 | 0.0838999 | standard |
| 7.15409 | 0.168684 | standard |
| 7.17506 | 0.100848 | standard |
| 7.44809 | 0.186436 | standard |
| 7.4699 | 0.164174 | standard |
| 7.70586 | 0.0690696 | standard |
| 7.72722 | 0.166298 | standard |
| 7.74799 | 0.141187 | standard |
| 7.77101 | 0.244791 | standard |
| 7.79271 | 0.111448 | standard |
| 3.59768 | 1.0 | standard |
| 7.1373 | 0.0865463 | standard |
| 7.15428 | 0.17132 | standard |
| 7.17122 | 0.099012 | standard |
| 7.45011 | 0.1841 | standard |
| 7.46759 | 0.166124 | standard |
| 7.71067 | 0.0719746 | standard |
| 7.72782 | 0.168138 | standard |
| 7.74462 | 0.128197 | standard |
| 7.7724 | 0.230588 | standard |
| 7.78973 | 0.123035 | standard |
| 3.59768 | 1.0 | standard |
| 7.14016 | 0.0885692 | standard |
| 7.15442 | 0.172344 | standard |
| 7.16856 | 0.0975062 | standard |
| 7.4515 | 0.182093 | standard |
| 7.46601 | 0.167979 | standard |
| 7.71382 | 0.0741892 | standard |
| 7.72814 | 0.169675 | standard |
| 7.74223 | 0.121424 | standard |
| 7.7734 | 0.221309 | standard |
| 7.78788 | 0.131116 | standard |
| 3.59768 | 1.0 | standard |
| 7.14228 | 0.0894285 | standard |
| 7.15446 | 0.173488 | standard |
| 7.16663 | 0.0964559 | standard |
| 7.45248 | 0.18091 | standard |
| 7.46492 | 0.16905 | standard |
| 7.71608 | 0.076155 | standard |
| 7.72832 | 0.170876 | standard |
| 7.74049 | 0.116587 | standard |
| 7.77414 | 0.214669 | standard |
| 7.78656 | 0.137057 | standard |
| 3.59768 | 1.0 | standard |
| 7.14306 | 0.0899736 | standard |
| 7.15448 | 0.173496 | standard |
| 7.16584 | 0.0959934 | standard |
| 7.45288 | 0.180442 | standard |
| 7.46453 | 0.169361 | standard |
| 7.71697 | 0.0768663 | standard |
| 7.72841 | 0.170795 | standard |
| 7.73975 | 0.115232 | standard |
| 7.77443 | 0.211895 | standard |
| 7.78607 | 0.139383 | standard |
| 3.59768 | 1.0 | standard |
| 7.1438 | 0.090235 | standard |
| 7.15451 | 0.173691 | standard |
| 7.1652 | 0.09565 | standard |
| 7.45328 | 0.180174 | standard |
| 7.46413 | 0.169779 | standard |
| 7.71776 | 0.0775493 | standard |
| 7.72848 | 0.171286 | standard |
| 7.73916 | 0.113551 | standard |
| 7.77473 | 0.209515 | standard |
| 7.78563 | 0.141632 | standard |
| 3.59768 | 1.0 | standard |
| 7.14498 | 0.0911644 | standard |
| 7.1545 | 0.174229 | standard |
| 7.16402 | 0.0946681 | standard |
| 7.45387 | 0.178316 | standard |
| 7.46354 | 0.171584 | standard |
| 7.71904 | 0.0790062 | standard |
| 7.72858 | 0.172368 | standard |
| 7.73807 | 0.110965 | standard |
| 7.77522 | 0.205873 | standard |
| 7.78494 | 0.145117 | standard |
| 3.59768 | 1.0 | standard |
| 7.14553 | 0.0913285 | standard |
| 7.15453 | 0.173917 | standard |
| 7.16353 | 0.094607 | standard |
| 7.45407 | 0.178106 | standard |
| 7.46324 | 0.171724 | standard |
| 7.71963 | 0.0796351 | standard |
| 7.72867 | 0.172518 | standard |
| 7.73763 | 0.109919 | standard |
| 7.77542 | 0.20425 | standard |
| 7.7846 | 0.146749 | standard |
| 3.59768 | 1.0 | standard |
| 7.14597 | 0.09129 | standard |
| 7.15455 | 0.174118 | standard |
| 7.16313 | 0.0944471 | standard |
| 7.45436 | 0.178001 | standard |
| 7.46305 | 0.171938 | standard |
| 7.72012 | 0.0803004 | standard |
| 7.72867 | 0.172622 | standard |
| 7.73718 | 0.109019 | standard |
| 7.77562 | 0.202734 | standard |
| 7.78435 | 0.147991 | standard |
| 3.59768 | 1.0 | standard |
| 7.14799 | 0.0924162 | standard |
| 7.1546 | 0.174353 | standard |
| 7.16121 | 0.0933286 | standard |
| 7.45525 | 0.175743 | standard |
| 7.46196 | 0.17399 | standard |
| 7.72219 | 0.0828266 | standard |
| 7.72881 | 0.173361 | standard |
| 7.7354 | 0.104853 | standard |
| 7.77646 | 0.196023 | standard |
| 7.78317 | 0.153965 | standard |