1,3-Benzothiazol-2-ylmethanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03519 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2 | |
| Note 1 | contaminant 3.53,3.64 | |
| Note 2 | 14?15 | |
| Note 3 | 12?13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,3-Benzothiazol-2-ylmethanol | 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 | |
|---|---|---|---|---|---|---|
| 12 | 7.506 | 8.195 | 8.195 | 0 | 0 | 0 |
| 13 | 0 | 7.591 | 0 | 8.195 | 0 | 0 |
| 14 | 0 | 0 | 7.984 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 8.068 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 5.033 | -14.0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 5.033 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.033 | 1.0 | standard |
| 7.4914 | 0.109068 | standard |
| 7.50503 | 0.247884 | standard |
| 7.51866 | 0.154539 | standard |
| 7.57759 | 0.149097 | standard |
| 7.59111 | 0.249216 | standard |
| 7.60475 | 0.114212 | standard |
| 7.97691 | 0.259207 | standard |
| 7.99049 | 0.248618 | standard |
| 8.06161 | 0.258677 | standard |
| 8.07519 | 0.248249 | standard |
| 5.033 | 1.0 | standard |
| 7.26574 | 0.0236871 | standard |
| 7.43809 | 0.185709 | standard |
| 7.51281 | 0.175098 | standard |
| 7.54458 | 0.205368 | standard |
| 7.62344 | 0.365326 | standard |
| 7.73429 | 0.108483 | standard |
| 7.78845 | 0.133009 | standard |
| 7.90008 | 0.255448 | standard |
| 7.98944 | 0.326282 | standard |
| 8.10492 | 0.198846 | standard |
| 8.19477 | 0.106351 | standard |
| 5.033 | 1.0 | standard |
| 7.34429 | 0.0303441 | standard |
| 7.47763 | 0.210637 | standard |
| 7.53921 | 0.252195 | standard |
| 7.59904 | 0.321709 | standard |
| 7.73215 | 0.072627 | standard |
| 7.84519 | 0.0434251 | standard |
| 7.92621 | 0.236405 | standard |
| 8.00735 | 0.284442 | standard |
| 8.06538 | 0.212344 | standard |
| 8.14506 | 0.13355 | standard |
| 5.033 | 1.0 | standard |
| 7.38511 | 0.036747 | standard |
| 7.48196 | 0.180642 | standard |
| 7.50607 | 0.158429 | standard |
| 7.54281 | 0.283142 | standard |
| 7.57967 | 0.215834 | standard |
| 7.60472 | 0.241757 | standard |
| 7.69973 | 0.068011 | standard |
| 7.81821 | 0.0135911 | standard |
| 7.87311 | 0.03164 | standard |
| 7.93979 | 0.214802 | standard |
| 7.97135 | 0.120197 | standard |
| 8.02765 | 0.297709 | standard |
| 8.089 | 0.0990862 | standard |
| 8.12278 | 0.144551 | standard |
| 8.18787 | 0.0164731 | standard |
| 5.033 | 1.0 | standard |
| 7.39882 | 0.0405801 | standard |
| 7.48514 | 0.182734 | standard |
| 7.51599 | 0.152544 | standard |
| 7.54391 | 0.288785 | standard |
| 7.57228 | 0.197427 | standard |
| 7.60303 | 0.234955 | standard |
| 7.68837 | 0.0683387 | standard |
| 7.82862 | 0.0106582 | standard |
| 7.88198 | 0.0274234 | standard |
| 7.94428 | 0.213143 | standard |
| 8.02983 | 0.341708 | standard |
| 8.09199 | 0.101305 | standard |
| 8.116 | 0.150432 | standard |
| 8.17746 | 0.0151111 | standard |
| 5.033 | 1.0 | standard |
| 7.40984 | 0.0445312 | standard |
| 7.48834 | 0.185696 | standard |
| 7.5239 | 0.155889 | standard |
| 7.54475 | 0.294148 | standard |
| 7.5665 | 0.1921 | standard |
| 7.60118 | 0.230591 | standard |
| 7.67909 | 0.0701211 | standard |
| 7.83675 | 0.00864912 | standard |
| 7.88853 | 0.0239014 | standard |
| 7.94792 | 0.213842 | standard |
| 8.03002 | 0.336619 | standard |
| 8.11074 | 0.15735 | standard |
| 8.16933 | 0.0139881 | standard |
| 5.033 | 1.0 | standard |
| 7.46007 | 0.073793 | standard |
| 7.50043 | 0.212999 | standard |
| 7.5394 | 0.20662 | standard |
| 7.55526 | 0.188813 | standard |
| 7.59409 | 0.22962 | standard |
| 7.63453 | 0.0908189 | standard |
| 7.90787 | 0.00523125 | standard |
| 7.96504 | 0.257247 | standard |
| 8.00393 | 0.220976 | standard |
| 8.04973 | 0.255167 | standard |
| 8.08864 | 0.215661 | standard |
| 5.033 | 1.0 | standard |
| 7.47614 | 0.0892305 | standard |
| 7.50317 | 0.234949 | standard |
| 7.52995 | 0.181229 | standard |
| 7.56566 | 0.166553 | standard |
| 7.5924 | 0.241561 | standard |
| 7.61945 | 0.10181 | standard |
| 7.97068 | 0.265113 | standard |
| 7.99728 | 0.238528 | standard |
| 8.05541 | 0.263116 | standard |
| 8.08202 | 0.235826 | standard |
| 5.033 | 1.0 | standard |
| 7.48387 | 0.0978273 | standard |
| 7.50422 | 0.243608 | standard |
| 7.52451 | 0.168382 | standard |
| 7.57139 | 0.157095 | standard |
| 7.59167 | 0.247495 | standard |
| 7.61203 | 0.10793 | standard |
| 7.97373 | 0.26401 | standard |
| 7.99388 | 0.243916 | standard |
| 8.05846 | 0.262697 | standard |
| 8.07864 | 0.241801 | standard |
| 5.033 | 1.0 | standard |
| 7.48842 | 0.103618 | standard |
| 7.50472 | 0.247514 | standard |
| 7.52099 | 0.159903 | standard |
| 7.57506 | 0.151171 | standard |
| 7.59132 | 0.250025 | standard |
| 7.60762 | 0.111692 | standard |
| 7.97562 | 0.262583 | standard |
| 7.99185 | 0.245707 | standard |
| 8.06035 | 0.261565 | standard |
| 8.07656 | 0.244757 | standard |
| 5.033 | 1.0 | standard |
| 7.4914 | 0.109067 | standard |
| 7.50503 | 0.247884 | standard |
| 7.51866 | 0.15454 | standard |
| 7.57759 | 0.149097 | standard |
| 7.59111 | 0.249216 | standard |
| 7.60475 | 0.114212 | standard |
| 7.97691 | 0.259207 | standard |
| 7.99049 | 0.248618 | standard |
| 8.06161 | 0.258677 | standard |
| 8.07519 | 0.24825 | standard |
| 5.033 | 1.0 | standard |
| 7.49353 | 0.111841 | standard |
| 7.5052 | 0.251012 | standard |
| 7.51687 | 0.149064 | standard |
| 7.57937 | 0.145949 | standard |
| 7.59104 | 0.251651 | standard |
| 7.60272 | 0.114782 | standard |
| 7.97785 | 0.256978 | standard |
| 7.9895 | 0.250708 | standard |
| 8.06258 | 0.256568 | standard |
| 8.07423 | 0.250526 | standard |
| 5.033 | 1.0 | standard |
| 7.49437 | 0.112773 | standard |
| 7.50525 | 0.251263 | standard |
| 7.51613 | 0.147823 | standard |
| 7.58006 | 0.144682 | standard |
| 7.59099 | 0.251794 | standard |
| 7.60187 | 0.115518 | standard |
| 7.9782 | 0.256371 | standard |
| 7.9891 | 0.250799 | standard |
| 8.06295 | 0.256581 | standard |
| 8.07383 | 0.25068 | standard |
| 5.033 | 1.0 | standard |
| 7.49506 | 0.113668 | standard |
| 7.5053 | 0.251504 | standard |
| 7.51554 | 0.146557 | standard |
| 7.58071 | 0.143831 | standard |
| 7.59094 | 0.251994 | standard |
| 7.60118 | 0.116249 | standard |
| 7.97854 | 0.256531 | standard |
| 7.98876 | 0.251295 | standard |
| 8.0633 | 0.256022 | standard |
| 8.07346 | 0.251136 | standard |
| 5.033 | 1.0 | standard |
| 7.4963 | 0.116574 | standard |
| 7.5054 | 0.25204 | standard |
| 7.51444 | 0.143325 | standard |
| 7.5818 | 0.143285 | standard |
| 7.59089 | 0.251966 | standard |
| 7.59999 | 0.116347 | standard |
| 7.97909 | 0.253268 | standard |
| 7.98816 | 0.253792 | standard |
| 8.06384 | 0.253791 | standard |
| 8.07291 | 0.253265 | standard |
| 5.033 | 1.0 | standard |
| 7.4968 | 0.117189 | standard |
| 7.50542 | 0.252487 | standard |
| 7.51405 | 0.142488 | standard |
| 7.5823 | 0.142537 | standard |
| 7.59087 | 0.25197 | standard |
| 7.59945 | 0.117239 | standard |
| 7.97934 | 0.253761 | standard |
| 7.98794 | 0.253358 | standard |
| 8.06404 | 0.253754 | standard |
| 8.07267 | 0.253737 | standard |
| 5.033 | 1.0 | standard |
| 7.49724 | 0.117485 | standard |
| 7.50542 | 0.252615 | standard |
| 7.5136 | 0.141455 | standard |
| 7.58269 | 0.141826 | standard |
| 7.59084 | 0.252191 | standard |
| 7.59905 | 0.117747 | standard |
| 7.97953 | 0.253747 | standard |
| 7.98771 | 0.253133 | standard |
| 8.06429 | 0.253132 | standard |
| 8.07247 | 0.253744 | standard |
| 5.033 | 1.0 | standard |
| 7.49923 | 0.119783 | standard |
| 7.50552 | 0.253044 | standard |
| 7.51182 | 0.138181 | standard |
| 7.58448 | 0.138702 | standard |
| 7.59082 | 0.25304 | standard |
| 7.59707 | 0.120339 | standard |
| 7.98043 | 0.25366 | standard |
| 7.98677 | 0.253666 | standard |
| 8.06523 | 0.253779 | standard |
| 8.07148 | 0.253773 | standard |