[4-(1,3-Thiazol-2-yl)phenyl]methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.14186 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H9NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-6,12H,7H2 | |
| Note 1 | 20,21 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [4-(1,3-Thiazol-2-yl)phenyl]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 | 21 | |
|---|---|---|---|---|---|---|---|---|
| 14 | 7.528 | 1.5 | 8.463 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.528 | 0 | 8.463 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.955 | 1.5 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.955 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.881 | 4.036 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.627 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 4.324 | 11.11 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.324 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.32422 | 1.0 | standard |
| 7.52056 | 0.416122 | standard |
| 7.53453 | 0.435168 | standard |
| 7.62348 | 0.264118 | standard |
| 7.63018 | 0.26564 | standard |
| 7.87759 | 0.266253 | standard |
| 7.88419 | 0.264791 | standard |
| 7.94815 | 0.435315 | standard |
| 7.96211 | 0.416212 | standard |
| 4.32422 | 1.0 | standard |
| 7.3968 | 0.250487 | standard |
| 7.60964 | 0.716228 | standard |
| 7.66246 | 0.516928 | standard |
| 7.86983 | 0.773973 | standard |
| 8.08583 | 0.252385 | standard |
| 4.32422 | 1.0 | standard |
| 7.44603 | 0.301751 | standard |
| 7.58754 | 0.75779 | standard |
| 7.65544 | 0.373055 | standard |
| 7.85411 | 0.437469 | standard |
| 7.89652 | 0.660194 | standard |
| 8.03663 | 0.303554 | standard |
| 4.32422 | 1.0 | standard |
| 7.46862 | 0.331075 | standard |
| 7.57441 | 0.571348 | standard |
| 7.59484 | 0.393879 | standard |
| 7.64931 | 0.332256 | standard |
| 7.85869 | 0.354927 | standard |
| 7.90861 | 0.742118 | standard |
| 8.01404 | 0.33258 | standard |
| 4.32422 | 1.0 | standard |
| 7.47577 | 0.341005 | standard |
| 7.56951 | 0.53954 | standard |
| 7.60101 | 0.304579 | standard |
| 7.64708 | 0.321647 | standard |
| 7.86075 | 0.337174 | standard |
| 7.91146 | 0.671376 | standard |
| 8.0069 | 0.342367 | standard |
| 4.32422 | 1.0 | standard |
| 7.48141 | 0.349034 | standard |
| 7.56569 | 0.521484 | standard |
| 7.60477 | 0.272096 | standard |
| 7.64523 | 0.314043 | standard |
| 7.86253 | 0.325301 | standard |
| 7.91617 | 0.585273 | standard |
| 8.00116 | 0.350503 | standard |
| 4.32422 | 1.0 | standard |
| 7.50561 | 0.385875 | standard |
| 7.54761 | 0.468052 | standard |
| 7.61639 | 0.25013 | standard |
| 7.63649 | 0.285839 | standard |
| 7.87119 | 0.287784 | standard |
| 7.8913 | 0.255013 | standard |
| 7.93506 | 0.470425 | standard |
| 7.97707 | 0.386405 | standard |
| 4.32422 | 1.0 | standard |
| 7.51318 | 0.398471 | standard |
| 7.54114 | 0.454162 | standard |
| 7.61993 | 0.253643 | standard |
| 7.63333 | 0.278102 | standard |
| 7.87434 | 0.278919 | standard |
| 7.88774 | 0.25505 | standard |
| 7.94146 | 0.454488 | standard |
| 7.96949 | 0.398734 | standard |
| 4.32422 | 1.0 | standard |
| 7.51692 | 0.40556 | standard |
| 7.53787 | 0.447102 | standard |
| 7.6217 | 0.258003 | standard |
| 7.63175 | 0.272501 | standard |
| 7.87592 | 0.272954 | standard |
| 7.88596 | 0.258673 | standard |
| 7.94481 | 0.447487 | standard |
| 7.96575 | 0.406048 | standard |
| 4.32422 | 1.0 | standard |
| 7.51908 | 0.412217 | standard |
| 7.5359 | 0.439998 | standard |
| 7.62279 | 0.260597 | standard |
| 7.63077 | 0.269848 | standard |
| 7.8769 | 0.270139 | standard |
| 7.88488 | 0.260991 | standard |
| 7.94677 | 0.440222 | standard |
| 7.96359 | 0.41234 | standard |
| 4.32422 | 1.0 | standard |
| 7.52056 | 0.416123 | standard |
| 7.53453 | 0.435169 | standard |
| 7.62348 | 0.264119 | standard |
| 7.63018 | 0.26564 | standard |
| 7.87759 | 0.266253 | standard |
| 7.88419 | 0.264791 | standard |
| 7.94815 | 0.435317 | standard |
| 7.96211 | 0.416213 | standard |
| 4.32422 | 1.0 | standard |
| 7.52154 | 0.422388 | standard |
| 7.53354 | 0.429038 | standard |
| 7.62397 | 0.264262 | standard |
| 7.62968 | 0.265575 | standard |
| 7.87799 | 0.265724 | standard |
| 7.8837 | 0.264446 | standard |
| 7.94913 | 0.429142 | standard |
| 7.96113 | 0.422456 | standard |
| 4.32422 | 1.0 | standard |
| 7.52193 | 0.423197 | standard |
| 7.53315 | 0.427064 | standard |
| 7.62417 | 0.264359 | standard |
| 7.62949 | 0.265587 | standard |
| 7.87818 | 0.265717 | standard |
| 7.8835 | 0.264518 | standard |
| 7.94952 | 0.427153 | standard |
| 7.96074 | 0.423257 | standard |
| 4.32422 | 1.0 | standard |
| 7.52233 | 0.422895 | standard |
| 7.53286 | 0.427108 | standard |
| 7.62426 | 0.264762 | standard |
| 7.62929 | 0.264746 | standard |
| 7.87838 | 0.264861 | standard |
| 7.8834 | 0.264901 | standard |
| 7.94982 | 0.427185 | standard |
| 7.96035 | 0.422948 | standard |
| 4.32422 | 1.0 | standard |
| 7.52292 | 0.423514 | standard |
| 7.53226 | 0.428019 | standard |
| 7.62456 | 0.264954 | standard |
| 7.62899 | 0.264943 | standard |
| 7.87868 | 0.265035 | standard |
| 7.88311 | 0.265062 | standard |
| 7.95041 | 0.42727 | standard |
| 7.95975 | 0.423549 | standard |
| 4.32422 | 1.0 | standard |
| 7.52322 | 0.424693 | standard |
| 7.53197 | 0.428087 | standard |
| 7.62466 | 0.26472 | standard |
| 7.62889 | 0.264711 | standard |
| 7.87877 | 0.264793 | standard |
| 7.88301 | 0.264815 | standard |
| 7.95071 | 0.428141 | standard |
| 7.95946 | 0.424732 | standard |
| 4.32422 | 1.0 | standard |
| 7.52341 | 0.427296 | standard |
| 7.53177 | 0.427863 | standard |
| 7.62486 | 0.265306 | standard |
| 7.6288 | 0.265298 | standard |
| 7.87887 | 0.264687 | standard |
| 7.88291 | 0.264707 | standard |
| 7.95091 | 0.427911 | standard |
| 7.95926 | 0.427332 | standard |
| 4.32422 | 1.0 | standard |
| 7.5244 | 0.428532 | standard |
| 7.53078 | 0.428869 | standard |
| 7.62525 | 0.264312 | standard |
| 7.6284 | 0.264309 | standard |
| 7.87927 | 0.264353 | standard |
| 7.88242 | 0.264362 | standard |
| 7.95179 | 0.425453 | standard |
| 7.95828 | 0.423989 | standard |