(2-Pyridin-3-yl-1,3-thiazol-4-yl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.17634 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2 | |
| Note 1 | 18,19 missing (saturated?) | |
| Note 2 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (2-Pyridin-3-yl-1,3-thiazol-4-yl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.596 | 7.629 | 4.393 | 0 | 0 | 0 | 0 |
| 15 | 0 | 8.336 | 1.5 | 1.5 | 0 | 0 | 0 |
| 16 | 0 | 0 | 8.624 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 9.043 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 4.725 | 12.55 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.724 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.586 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.72468 | 1.00087 | standard |
| 7.58566 | 0.626812 | standard |
| 7.59337 | 0.166478 | standard |
| 7.59871 | 0.152682 | standard |
| 7.60607 | 0.137835 | standard |
| 8.32988 | 0.167894 | standard |
| 8.34255 | 0.168914 | standard |
| 8.61977 | 0.178457 | standard |
| 8.62164 | 0.185871 | standard |
| 8.62682 | 0.183611 | standard |
| 8.62886 | 0.175604 | standard |
| 9.04235 | 0.335471 | standard |
| 9.04417 | 0.335471 | standard |
| 4.72463 | 1.0 | standard |
| 7.43302 | 0.107623 | standard |
| 7.58613 | 0.573771 | standard |
| 7.72967 | 0.199092 | standard |
| 8.25213 | 0.209761 | standard |
| 8.44338 | 0.141108 | standard |
| 8.55771 | 0.217663 | standard |
| 8.58951 | 0.196004 | standard |
| 8.66377 | 0.18251 | standard |
| 8.69372 | 0.156465 | standard |
| 9.02965 | 0.346207 | standard |
| 9.05592 | 0.330598 | standard |
| 4.72463 | 1.0 | standard |
| 7.49027 | 0.121107 | standard |
| 7.5854 | 0.573814 | standard |
| 7.68886 | 0.179581 | standard |
| 8.27761 | 0.195854 | standard |
| 8.40468 | 0.144127 | standard |
| 8.57967 | 0.198382 | standard |
| 8.59981 | 0.190164 | standard |
| 8.65089 | 0.181802 | standard |
| 8.67028 | 0.161835 | standard |
| 9.03398 | 0.340797 | standard |
| 9.05214 | 0.33031 | standard |
| 4.72463 | 1.0 | standard |
| 7.51794 | 0.129235 | standard |
| 7.5851 | 0.583037 | standard |
| 7.66705 | 0.169872 | standard |
| 8.29133 | 0.18889 | standard |
| 8.38659 | 0.148455 | standard |
| 8.59064 | 0.192107 | standard |
| 8.60546 | 0.188373 | standard |
| 8.64431 | 0.182277 | standard |
| 8.65856 | 0.165533 | standard |
| 9.03633 | 0.337179 | standard |
| 9.05012 | 0.332175 | standard |
| 4.72463 | 1.0 | standard |
| 7.52696 | 0.132277 | standard |
| 7.58501 | 0.58976 | standard |
| 7.65955 | 0.166656 | standard |
| 8.29599 | 0.186623 | standard |
| 8.38064 | 0.150974 | standard |
| 8.59428 | 0.190134 | standard |
| 8.60742 | 0.187775 | standard |
| 8.64203 | 0.182246 | standard |
| 8.65479 | 0.166386 | standard |
| 9.03709 | 0.336023 | standard |
| 9.04941 | 0.332502 | standard |
| 4.72463 | 1.0 | standard |
| 7.53417 | 0.134971 | standard |
| 7.58496 | 0.59789 | standard |
| 7.65353 | 0.163969 | standard |
| 8.29988 | 0.184336 | standard |
| 8.37601 | 0.152385 | standard |
| 8.59732 | 0.188971 | standard |
| 8.60898 | 0.187672 | standard |
| 8.64026 | 0.18246 | standard |
| 8.65169 | 0.16746 | standard |
| 9.03772 | 0.335383 | standard |
| 9.04881 | 0.332961 | standard |
| 4.72463 | 1.0 | standard |
| 7.56586 | 0.156284 | standard |
| 7.58589 | 0.625528 | standard |
| 7.60315 | 0.185673 | standard |
| 7.62543 | 0.150028 | standard |
| 8.31749 | 0.176415 | standard |
| 8.35562 | 0.159764 | standard |
| 8.61071 | 0.179836 | standard |
| 8.61653 | 0.185237 | standard |
| 8.63219 | 0.183983 | standard |
| 8.63797 | 0.174531 | standard |
| 9.04052 | 0.334632 | standard |
| 9.046 | 0.334628 | standard |
| 4.72463 | 1.0 | standard |
| 7.57646 | 0.185661 | standard |
| 7.58567 | 0.559137 | standard |
| 7.60107 | 0.170127 | standard |
| 7.61585 | 0.144599 | standard |
| 8.32363 | 0.173992 | standard |
| 8.34897 | 0.162553 | standard |
| 8.61528 | 0.177959 | standard |
| 8.61904 | 0.185229 | standard |
| 8.62952 | 0.184073 | standard |
| 8.63344 | 0.176498 | standard |
| 9.04135 | 0.33195 | standard |
| 9.04517 | 0.331949 | standard |
| 4.72468 | 1.00039 | standard |
| 7.58554 | 0.550804 | standard |
| 7.59124 | 0.214998 | standard |
| 7.59996 | 0.160461 | standard |
| 7.61096 | 0.140799 | standard |
| 8.3267 | 0.169993 | standard |
| 8.34576 | 0.166559 | standard |
| 8.61745 | 0.177077 | standard |
| 8.62035 | 0.184483 | standard |
| 8.62824 | 0.184482 | standard |
| 8.63114 | 0.177074 | standard |
| 9.0418 | 0.333163 | standard |
| 9.04462 | 0.333163 | standard |
| 4.72468 | 1.00061 | standard |
| 7.58542 | 0.592099 | standard |
| 7.59268 | 0.179229 | standard |
| 7.59919 | 0.156285 | standard |
| 7.60805 | 0.13965 | standard |
| 8.32858 | 0.170405 | standard |
| 8.34383 | 0.167115 | standard |
| 8.61885 | 0.178236 | standard |
| 8.6211 | 0.185545 | standard |
| 8.62736 | 0.183653 | standard |
| 8.62978 | 0.175843 | standard |
| 9.04211 | 0.335173 | standard |
| 9.0443 | 0.335173 | standard |
| 4.72468 | 1.00087 | standard |
| 7.58566 | 0.626813 | standard |
| 7.59337 | 0.166479 | standard |
| 7.59871 | 0.152683 | standard |
| 7.60607 | 0.137835 | standard |
| 8.32988 | 0.167895 | standard |
| 8.34255 | 0.168915 | standard |
| 8.61977 | 0.178459 | standard |
| 8.62164 | 0.185872 | standard |
| 8.62682 | 0.183612 | standard |
| 8.62886 | 0.175606 | standard |
| 9.04235 | 0.335473 | standard |
| 9.04417 | 0.335473 | standard |
| 4.72468 | 1.00119 | standard |
| 7.58563 | 0.55489 | standard |
| 7.59379 | 0.159572 | standard |
| 7.59833 | 0.151143 | standard |
| 7.60469 | 0.137353 | standard |
| 8.33077 | 0.168964 | standard |
| 8.34166 | 0.1689 | standard |
| 8.62043 | 0.180086 | standard |
| 8.62195 | 0.186994 | standard |
| 8.62654 | 0.186994 | standard |
| 8.62806 | 0.180086 | standard |
| 9.04252 | 0.3386 | standard |
| 9.044 | 0.3386 | standard |
| 4.72468 | 1.00136 | standard |
| 7.5856 | 0.536026 | standard |
| 7.5939 | 0.157166 | standard |
| 7.59823 | 0.150153 | standard |
| 7.60409 | 0.137372 | standard |
| 8.33106 | 0.169149 | standard |
| 8.34126 | 0.16915 | standard |
| 8.62055 | 0.175216 | standard |
| 8.62221 | 0.183459 | standard |
| 8.62628 | 0.183459 | standard |
| 8.62794 | 0.175216 | standard |
| 9.04248 | 0.336008 | standard |
| 9.04394 | 0.336007 | standard |
| 4.72468 | 1.00154 | standard |
| 7.58558 | 0.52614 | standard |
| 7.5941 | 0.155286 | standard |
| 7.59814 | 0.149835 | standard |
| 7.6036 | 0.137365 | standard |
| 8.33134 | 0.169981 | standard |
| 8.34096 | 0.168525 | standard |
| 8.62085 | 0.177898 | standard |
| 8.6223 | 0.185557 | standard |
| 8.62619 | 0.185557 | standard |
| 8.62763 | 0.177898 | standard |
| 9.04255 | 0.334497 | standard |
| 9.04396 | 0.334497 | standard |
| 4.72468 | 1.00194 | standard |
| 7.58557 | 0.516585 | standard |
| 7.58935 | 0.174105 | standard |
| 7.5943 | 0.153357 | standard |
| 7.59784 | 0.149261 | standard |
| 7.60281 | 0.136939 | standard |
| 8.33195 | 0.168538 | standard |
| 8.34037 | 0.168538 | standard |
| 8.62121 | 0.177672 | standard |
| 8.62252 | 0.185415 | standard |
| 8.62597 | 0.185415 | standard |
| 8.62728 | 0.177672 | standard |
| 9.04262 | 0.334088 | standard |
| 9.04389 | 0.334088 | standard |
| 4.72468 | 1.00215 | standard |
| 7.58557 | 0.514574 | standard |
| 7.58968 | 0.165549 | standard |
| 7.5944 | 0.152452 | standard |
| 7.59774 | 0.149147 | standard |
| 7.60241 | 0.137035 | standard |
| 8.33215 | 0.168958 | standard |
| 8.34017 | 0.168959 | standard |
| 8.62141 | 0.178452 | standard |
| 8.62262 | 0.186297 | standard |
| 8.62587 | 0.186297 | standard |
| 8.62708 | 0.178452 | standard |
| 9.04262 | 0.33521 | standard |
| 9.0438 | 0.33521 | standard |
| 4.72468 | 1.00238 | standard |
| 7.58557 | 0.512874 | standard |
| 7.5901 | 0.158535 | standard |
| 7.5945 | 0.151494 | standard |
| 7.59775 | 0.148637 | standard |
| 7.60211 | 0.1372 | standard |
| 8.33234 | 0.169794 | standard |
| 8.33997 | 0.169794 | standard |
| 8.6215 | 0.178982 | standard |
| 8.62262 | 0.185872 | standard |
| 8.62587 | 0.185872 | standard |
| 8.62699 | 0.178982 | standard |
| 9.04271 | 0.337263 | standard |
| 9.0438 | 0.337263 | standard |
| 4.72468 | 1.00393 | standard |
| 7.58557 | 0.510931 | standard |
| 7.59152 | 0.14442 | standard |
| 7.5949 | 0.149792 | standard |
| 7.59735 | 0.148521 | standard |
| 7.60073 | 0.137409 | standard |
| 8.33325 | 0.171134 | standard |
| 8.33908 | 0.168659 | standard |
| 8.62213 | 0.177475 | standard |
| 8.62306 | 0.185691 | standard |
| 8.62543 | 0.185691 | standard |
| 8.62636 | 0.177475 | standard |
| 9.04289 | 0.345862 | standard |
| 9.04362 | 0.345862 | standard |