2,5-Dimethylbenzothiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02272 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3 | |
| Note 1 | 12,13,14?15,16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,5-Dimethylbenzothiazole | 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 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 12 | 2.804 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.804 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.804 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 2.478 | -14.0 | -14.0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 2.478 | -14.0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.478 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.321 | 9.049 | 1.512 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.854 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.753 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.998365 | standard |
| 7.31281 | 0.10843 | standard |
| 7.3148 | 0.10899 | standard |
| 7.32787 | 0.115069 | standard |
| 7.32986 | 0.11454 | standard |
| 7.75233 | 0.222867 | standard |
| 7.75415 | 0.222871 | standard |
| 7.84623 | 0.173306 | standard |
| 7.8613 | 0.16396 | standard |
| 2.47758 | 1.0 | standard |
| 2.80348 | 0.998821 | standard |
| 7.17285 | 0.069047 | standard |
| 7.19913 | 0.072399 | standard |
| 7.42491 | 0.168856 | standard |
| 7.76414 | 0.447984 | standard |
| 7.9896 | 0.107888 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.999371 | standard |
| 7.22686 | 0.0820494 | standard |
| 7.24496 | 0.086079 | standard |
| 7.37757 | 0.140098 | standard |
| 7.39561 | 0.148053 | standard |
| 7.74554 | 0.256702 | standard |
| 7.76774 | 0.287126 | standard |
| 7.7855 | 0.292308 | standard |
| 7.93949 | 0.126344 | standard |
| 2.47757 | 0.998149 | standard |
| 2.80349 | 1.0 | standard |
| 7.25225 | 0.0889884 | standard |
| 7.26602 | 0.0925672 | standard |
| 7.36529 | 0.133807 | standard |
| 7.37901 | 0.139025 | standard |
| 7.74642 | 0.236677 | standard |
| 7.7606 | 0.234895 | standard |
| 7.80279 | 0.223909 | standard |
| 7.91616 | 0.136437 | standard |
| 2.47757 | 0.998919 | standard |
| 2.80349 | 1.0 | standard |
| 7.2604 | 0.0913272 | standard |
| 7.27279 | 0.0947217 | standard |
| 7.36092 | 0.131415 | standard |
| 7.37329 | 0.13591 | standard |
| 7.74707 | 0.23299 | standard |
| 7.75959 | 0.22904 | standard |
| 7.80798 | 0.212806 | standard |
| 7.90863 | 0.139875 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.997955 | standard |
| 7.26684 | 0.0934374 | standard |
| 7.27813 | 0.0966758 | standard |
| 7.35724 | 0.129808 | standard |
| 7.36852 | 0.133733 | standard |
| 7.74766 | 0.229514 | standard |
| 7.75892 | 0.225859 | standard |
| 7.81223 | 0.204515 | standard |
| 7.90274 | 0.142985 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.998811 | standard |
| 7.29502 | 0.103478 | standard |
| 7.30068 | 0.103985 | standard |
| 7.34021 | 0.122371 | standard |
| 7.34587 | 0.121954 | standard |
| 7.75046 | 0.222548 | standard |
| 7.75612 | 0.222674 | standard |
| 7.83205 | 0.183853 | standard |
| 7.87726 | 0.155173 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.998991 | standard |
| 7.30401 | 0.10624 | standard |
| 7.30784 | 0.106772 | standard |
| 7.33414 | 0.119018 | standard |
| 7.33796 | 0.118545 | standard |
| 7.75133 | 0.221462 | standard |
| 7.75515 | 0.221495 | standard |
| 7.83909 | 0.178403 | standard |
| 7.86923 | 0.159553 | standard |
| 2.47757 | 0.999216 | standard |
| 2.80349 | 1.0 | standard |
| 7.30839 | 0.10696 | standard |
| 7.31138 | 0.107524 | standard |
| 7.33099 | 0.116642 | standard |
| 7.33398 | 0.116125 | standard |
| 7.75178 | 0.221892 | standard |
| 7.7546 | 0.221904 | standard |
| 7.84266 | 0.17586 | standard |
| 7.86527 | 0.161787 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.998881 | standard |
| 7.31112 | 0.109525 | standard |
| 7.31331 | 0.110039 | standard |
| 7.32912 | 0.11598 | standard |
| 7.33148 | 0.115465 | standard |
| 7.75206 | 0.220075 | standard |
| 7.75442 | 0.220081 | standard |
| 7.84484 | 0.174342 | standard |
| 7.86289 | 0.163111 | standard |
| 2.47757 | 0.999579 | standard |
| 2.80349 | 1.0 | standard |
| 7.31281 | 0.108496 | standard |
| 7.3148 | 0.109057 | standard |
| 7.32787 | 0.11514 | standard |
| 7.32986 | 0.11461 | standard |
| 7.75233 | 0.223004 | standard |
| 7.75415 | 0.223007 | standard |
| 7.84623 | 0.173412 | standard |
| 7.8613 | 0.164059 | standard |
| 2.47757 | 0.999762 | standard |
| 2.80349 | 1.0 | standard |
| 7.31406 | 0.109489 | standard |
| 7.31572 | 0.110037 | standard |
| 7.32694 | 0.115279 | standard |
| 7.3286 | 0.114756 | standard |
| 7.75236 | 0.220657 | standard |
| 7.75402 | 0.22066 | standard |
| 7.84732 | 0.172741 | standard |
| 7.86021 | 0.164729 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.998394 | standard |
| 7.31453 | 0.108646 | standard |
| 7.31615 | 0.109217 | standard |
| 7.32665 | 0.116188 | standard |
| 7.32811 | 0.115697 | standard |
| 7.75243 | 0.218605 | standard |
| 7.75405 | 0.218607 | standard |
| 7.84772 | 0.172325 | standard |
| 7.85981 | 0.164853 | standard |
| 2.47757 | 0.998414 | standard |
| 2.80349 | 1.0 | standard |
| 7.31503 | 0.110314 | standard |
| 7.31644 | 0.110842 | standard |
| 7.32633 | 0.11545 | standard |
| 7.32774 | 0.114945 | standard |
| 7.75253 | 0.221666 | standard |
| 7.75394 | 0.221668 | standard |
| 7.84811 | 0.172098 | standard |
| 7.85942 | 0.165095 | standard |
| 2.47757 | 1.0 | standard |
| 2.80349 | 0.999178 | standard |
| 7.31569 | 0.112354 | standard |
| 7.31696 | 0.112869 | standard |
| 7.3258 | 0.11287 | standard |
| 7.32707 | 0.112354 | standard |
| 7.75261 | 0.221154 | standard |
| 7.75387 | 0.221155 | standard |
| 7.84871 | 0.168628 | standard |
| 7.85882 | 0.16862 | standard |
| 2.47757 | 0.998747 | standard |
| 2.80349 | 1.0 | standard |
| 7.31608 | 0.11264 | standard |
| 7.31727 | 0.113157 | standard |
| 7.3256 | 0.113157 | standard |
| 7.32678 | 0.11264 | standard |
| 7.7526 | 0.221674 | standard |
| 7.75378 | 0.221675 | standard |
| 7.84901 | 0.168613 | standard |
| 7.85852 | 0.168606 | standard |
| 2.47757 | 0.998948 | standard |
| 2.80349 | 1.0 | standard |
| 7.31625 | 0.110411 | standard |
| 7.3175 | 0.110983 | standard |
| 7.3254 | 0.113736 | standard |
| 7.32648 | 0.113238 | standard |
| 7.7527 | 0.222869 | standard |
| 7.75378 | 0.22287 | standard |
| 7.8492 | 0.168635 | standard |
| 7.85823 | 0.168629 | standard |
| 2.47757 | 0.998245 | standard |
| 2.80349 | 1.0 | standard |
| 7.31751 | 0.111513 | standard |
| 7.31842 | 0.112066 | standard |
| 7.32444 | 0.112066 | standard |
| 7.32536 | 0.111513 | standard |
| 7.75273 | 0.219413 | standard |
| 7.75365 | 0.219414 | standard |
| 7.85029 | 0.16856 | standard |
| 7.85724 | 0.168558 | standard |