6-Fluoro-1,3-benzothiazol-2-amine
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.05879 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | ||||||||
| Note 1 | None | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Fluoro-1,3-benzothiazol-2-amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | |
|---|---|---|---|
| 12 | 7.124 | 7.63 | 2.433 |
| 13 | 0 | 7.411 | 0 |
| 14 | 0 | 0 | 7.476 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.10683 | 0.363254 | standard |
| 7.11063 | 0.367941 | standard |
| 7.11956 | 0.421847 | standard |
| 7.12397 | 0.657938 | standard |
| 7.12831 | 0.418362 | standard |
| 7.13728 | 0.396478 | standard |
| 7.14117 | 0.38012 | standard |
| 7.39938 | 0.665989 | standard |
| 7.41112 | 1.00002 | standard |
| 7.423 | 0.635198 | standard |
| 7.46714 | 0.74359 | standard |
| 7.47103 | 0.753573 | standard |
| 7.48159 | 0.752985 | standard |
| 7.48548 | 0.742536 | standard |
| 6.83791 | 0.149481 | standard |
| 6.88814 | 0.129795 | standard |
| 7.0321 | 0.285028 | standard |
| 7.0863 | 0.455524 | standard |
| 7.2654 | 0.762072 | standard |
| 7.2983 | 0.733189 | standard |
| 7.34419 | 1.0 | standard |
| 7.42605 | 0.855862 | standard |
| 7.56277 | 0.68762 | standard |
| 7.61135 | 0.703667 | standard |
| 6.93861 | 0.154073 | standard |
| 6.97772 | 0.140201 | standard |
| 7.06528 | 0.233324 | standard |
| 7.10649 | 0.386044 | standard |
| 7.2483 | 0.357852 | standard |
| 7.28339 | 0.50177 | standard |
| 7.30451 | 0.572463 | standard |
| 7.38859 | 0.637311 | standard |
| 7.42275 | 1.0 | standard |
| 7.53493 | 0.736011 | standard |
| 6.98717 | 0.163476 | standard |
| 7.01664 | 0.161023 | standard |
| 7.08239 | 0.237942 | standard |
| 7.11392 | 0.378149 | standard |
| 7.14749 | 0.236579 | standard |
| 7.21651 | 0.283246 | standard |
| 7.2439 | 0.28057 | standard |
| 7.32998 | 0.458996 | standard |
| 7.41207 | 1.0 | standard |
| 7.51356 | 0.689127 | standard |
| 7.54526 | 0.456519 | standard |
| 7.00308 | 0.161164 | standard |
| 7.02923 | 0.160259 | standard |
| 7.08784 | 0.228466 | standard |
| 7.11606 | 0.359489 | standard |
| 7.14579 | 0.226661 | standard |
| 7.20691 | 0.261983 | standard |
| 7.23144 | 0.253299 | standard |
| 7.33828 | 0.42789 | standard |
| 7.41558 | 1.0 | standard |
| 7.51039 | 0.539804 | standard |
| 7.5375 | 0.439014 | standard |
| 7.01572 | 0.172526 | standard |
| 7.03928 | 0.172604 | standard |
| 7.09203 | 0.239409 | standard |
| 7.11757 | 0.375703 | standard |
| 7.14435 | 0.23706 | standard |
| 7.1991 | 0.267335 | standard |
| 7.22134 | 0.257226 | standard |
| 7.34506 | 0.439139 | standard |
| 7.42016 | 1.00001 | standard |
| 7.44381 | 0.56102 | standard |
| 7.4876 | 0.43704 | standard |
| 7.50825 | 0.502639 | standard |
| 7.53128 | 0.457672 | standard |
| 7.07126 | 0.244896 | standard |
| 7.08301 | 0.249277 | standard |
| 7.10943 | 0.306292 | standard |
| 7.12247 | 0.477876 | standard |
| 7.13586 | 0.303751 | standard |
| 7.16277 | 0.308398 | standard |
| 7.17418 | 0.297103 | standard |
| 7.37678 | 0.519602 | standard |
| 7.41167 | 0.749299 | standard |
| 7.44835 | 1.00006 | standard |
| 7.46039 | 0.605264 | standard |
| 7.49231 | 0.588447 | standard |
| 7.50382 | 0.559545 | standard |
| 7.0892 | 0.342371 | standard |
| 7.09696 | 0.349596 | standard |
| 7.11465 | 0.412618 | standard |
| 7.12343 | 0.647033 | standard |
| 7.13225 | 0.411756 | standard |
| 7.15016 | 0.401774 | standard |
| 7.15788 | 0.388154 | standard |
| 7.38796 | 0.679935 | standard |
| 7.4113 | 1.0 | standard |
| 7.43522 | 0.637951 | standard |
| 7.45798 | 0.769552 | standard |
| 7.4658 | 0.756474 | standard |
| 7.48692 | 0.768096 | standard |
| 7.49468 | 0.740214 | standard |
| 7.09796 | 0.360641 | standard |
| 7.10389 | 0.363471 | standard |
| 7.11717 | 0.430554 | standard |
| 7.12368 | 0.669917 | standard |
| 7.1304 | 0.41817 | standard |
| 7.14376 | 0.410476 | standard |
| 7.14953 | 0.390877 | standard |
| 7.39357 | 0.684032 | standard |
| 7.4111 | 1.0 | standard |
| 7.42911 | 0.641255 | standard |
| 7.46258 | 0.767558 | standard |
| 7.46836 | 0.776392 | standard |
| 7.48426 | 0.774047 | standard |
| 7.49004 | 0.76314 | standard |
| 7.10328 | 0.362222 | standard |
| 7.10796 | 0.366339 | standard |
| 7.11861 | 0.426207 | standard |
| 7.12385 | 0.663899 | standard |
| 7.12917 | 0.418021 | standard |
| 7.13987 | 0.402855 | standard |
| 7.14451 | 0.385156 | standard |
| 7.397 | 0.674314 | standard |
| 7.41106 | 1.00003 | standard |
| 7.42538 | 0.638052 | standard |
| 7.46531 | 0.754107 | standard |
| 7.46996 | 0.763855 | standard |
| 7.48266 | 0.762778 | standard |
| 7.48731 | 0.752151 | standard |
| 7.10683 | 0.363237 | standard |
| 7.11063 | 0.367923 | standard |
| 7.11956 | 0.421825 | standard |
| 7.12397 | 0.657877 | standard |
| 7.12831 | 0.418338 | standard |
| 7.13728 | 0.39646 | standard |
| 7.14117 | 0.380103 | standard |
| 7.39938 | 0.665957 | standard |
| 7.41112 | 1.00002 | standard |
| 7.423 | 0.635166 | standard |
| 7.46714 | 0.743555 | standard |
| 7.47103 | 0.753538 | standard |
| 7.48159 | 0.75295 | standard |
| 7.48548 | 0.742501 | standard |
| 7.10927 | 0.36597 | standard |
| 7.11261 | 0.371978 | standard |
| 7.12022 | 0.425584 | standard |
| 7.12398 | 0.664613 | standard |
| 7.12777 | 0.419688 | standard |
| 7.13541 | 0.398101 | standard |
| 7.13872 | 0.382369 | standard |
| 7.40096 | 0.669019 | standard |
| 7.41103 | 1.00004 | standard |
| 7.42123 | 0.642023 | standard |
| 7.46846 | 0.747623 | standard |
| 7.47178 | 0.757738 | standard |
| 7.48084 | 0.757376 | standard |
| 7.48416 | 0.746982 | standard |
| 7.11027 | 0.358565 | standard |
| 7.11342 | 0.364974 | standard |
| 7.12053 | 0.41927 | standard |
| 7.12397 | 0.64813 | standard |
| 7.12757 | 0.409836 | standard |
| 7.1347 | 0.391245 | standard |
| 7.13772 | 0.376227 | standard |
| 7.40166 | 0.655153 | standard |
| 7.41106 | 1.00012 | standard |
| 7.42052 | 0.63035 | standard |
| 7.46896 | 0.730287 | standard |
| 7.4721 | 0.740372 | standard |
| 7.48052 | 0.740088 | standard |
| 7.48366 | 0.729781 | standard |
| 7.11111 | 0.363152 | standard |
| 7.11406 | 0.36982 | standard |
| 7.12077 | 0.424714 | standard |
| 7.12398 | 0.662111 | standard |
| 7.12733 | 0.415447 | standard |
| 7.13405 | 0.395034 | standard |
| 7.13689 | 0.380216 | standard |
| 7.40224 | 0.662114 | standard |
| 7.41105 | 1.00014 | standard |
| 7.41995 | 0.638487 | standard |
| 7.46942 | 0.737819 | standard |
| 7.47237 | 0.748101 | standard |
| 7.48026 | 0.747867 | standard |
| 7.4832 | 0.737402 | standard |
| 7.11264 | 0.374811 | standard |
| 7.1152 | 0.381994 | standard |
| 7.1211 | 0.432073 | standard |
| 7.12403 | 0.66358 | standard |
| 7.127 | 0.427131 | standard |
| 7.13291 | 0.402771 | standard |
| 7.13546 | 0.387801 | standard |
| 7.40319 | 0.676775 | standard |
| 7.41103 | 1.00005 | standard |
| 7.419 | 0.655122 | standard |
| 7.47022 | 0.75789 | standard |
| 7.47277 | 0.768125 | standard |
| 7.47985 | 0.767956 | standard |
| 7.48241 | 0.757595 | standard |
| 7.11324 | 0.367 | standard |
| 7.11572 | 0.374522 | standard |
| 7.12131 | 0.426887 | standard |
| 7.12403 | 0.650404 | standard |
| 7.1269 | 0.41721 | standard |
| 7.13249 | 0.396878 | standard |
| 7.13485 | 0.382553 | standard |
| 7.40358 | 0.664086 | standard |
| 7.41101 | 1.00002 | standard |
| 7.41851 | 0.643914 | standard |
| 7.47057 | 0.747465 | standard |
| 7.47293 | 0.757181 | standard |
| 7.4797 | 0.75704 | standard |
| 7.48205 | 0.747222 | standard |
| 7.11372 | 0.366989 | standard |
| 7.1161 | 0.374908 | standard |
| 7.12138 | 0.423258 | standard |
| 7.12404 | 0.671432 | standard |
| 7.12672 | 0.419194 | standard |
| 7.13201 | 0.392915 | standard |
| 7.13438 | 0.378419 | standard |
| 7.40395 | 0.664909 | standard |
| 7.41101 | 1.00003 | standard |
| 7.41814 | 0.645672 | standard |
| 7.47079 | 0.739737 | standard |
| 7.47317 | 0.750299 | standard |
| 7.47946 | 0.75018 | standard |
| 7.48184 | 0.739528 | standard |
| 7.11613 | 0.36524 | standard |
| 7.11793 | 0.37538 | standard |
| 7.12211 | 0.427028 | standard |
| 7.12404 | 0.658109 | standard |
| 7.1261 | 0.414993 | standard |
| 7.13028 | 0.390811 | standard |
| 7.13197 | 0.378136 | standard |
| 7.4056 | 0.654311 | standard |
| 7.41103 | 1.00026 | standard |
| 7.41649 | 0.640147 | standard |
| 7.47208 | 0.729894 | standard |
| 7.47388 | 0.74018 | standard |
| 7.47874 | 0.740127 | standard |
| 7.48055 | 0.729801 | standard |