2-Methyl-4-(4-methylphenyl)-1,3-thiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04122 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H11NS/c1-8-3-5-10(6-4-8)11-7-13-9(2)12-11/h3-7H,1-2H3 | |
| Note 1 | 14,15,16?17,18,19 | |
| Note 2 | 20,21?22,23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methyl-4-(4-methylphenyl)-1,3-thiazole | 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 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 1.266 | -14.0 | 7.24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 1.266 | 7.24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 1.266 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 2.793 | -14.0 | 5.78 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 2.793 | 5.78 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 2.794 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 6.737 | 1.5 | 7.45 | 0.5 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.737 | 0.5 | 7.45 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.89 | 1.5 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.89 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.589 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999747 | standard |
| 7.34253 | 0.277806 | standard |
| 7.35479 | 0.295156 | standard |
| 7.58041 | 0.33339 | standard |
| 7.73729 | 0.295202 | standard |
| 7.74955 | 0.276458 | standard |
| 2.37204 | 1.0 | standard |
| 2.74328 | 0.999261 | standard |
| 7.23511 | 0.171049 | standard |
| 7.42151 | 0.414566 | standard |
| 7.58107 | 0.382999 | standard |
| 7.67019 | 0.430306 | standard |
| 7.85691 | 0.172052 | standard |
| 2.37203 | 0.998361 | standard |
| 2.74329 | 1.0 | standard |
| 7.27778 | 0.204847 | standard |
| 7.40109 | 0.370982 | standard |
| 7.58047 | 0.348261 | standard |
| 7.69095 | 0.375523 | standard |
| 7.8143 | 0.205541 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999784 | standard |
| 7.29734 | 0.224568 | standard |
| 7.38951 | 0.349156 | standard |
| 7.58042 | 0.341088 | standard |
| 7.70252 | 0.351045 | standard |
| 7.79467 | 0.224954 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.998882 | standard |
| 7.30366 | 0.231066 | standard |
| 7.38544 | 0.34212 | standard |
| 7.58041 | 0.339035 | standard |
| 7.70653 | 0.343431 | standard |
| 7.78842 | 0.231463 | standard |
| 2.37203 | 0.998576 | standard |
| 2.74329 | 1.0 | standard |
| 7.30849 | 0.23633 | standard |
| 7.38216 | 0.336243 | standard |
| 7.58041 | 0.337712 | standard |
| 7.70988 | 0.337214 | standard |
| 7.78348 | 0.236861 | standard |
| 2.37203 | 0.99788 | standard |
| 2.74329 | 1.0 | standard |
| 7.32955 | 0.260561 | standard |
| 7.36627 | 0.311179 | standard |
| 7.58041 | 0.334015 | standard |
| 7.72581 | 0.31128 | standard |
| 7.76249 | 0.260828 | standard |
| 2.37203 | 0.999598 | standard |
| 2.74329 | 1.0 | standard |
| 7.33616 | 0.269219 | standard |
| 7.36057 | 0.303869 | standard |
| 7.58041 | 0.333668 | standard |
| 7.7314 | 0.303159 | standard |
| 7.75593 | 0.268565 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.998552 | standard |
| 7.33939 | 0.273382 | standard |
| 7.35773 | 0.298365 | standard |
| 7.58041 | 0.333316 | standard |
| 7.73435 | 0.299402 | standard |
| 7.75268 | 0.273397 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.998867 | standard |
| 7.34125 | 0.274823 | standard |
| 7.35596 | 0.296788 | standard |
| 7.58041 | 0.333287 | standard |
| 7.73611 | 0.296855 | standard |
| 7.75076 | 0.275368 | standard |
| 2.37203 | 0.999871 | standard |
| 2.74329 | 1.0 | standard |
| 7.34253 | 0.277824 | standard |
| 7.35479 | 0.295175 | standard |
| 7.58041 | 0.333411 | standard |
| 7.73729 | 0.295222 | standard |
| 7.74955 | 0.276476 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.99893 | standard |
| 7.34341 | 0.28229 | standard |
| 7.3539 | 0.289109 | standard |
| 7.58041 | 0.333239 | standard |
| 7.73807 | 0.287825 | standard |
| 7.74856 | 0.283992 | standard |
| 2.37203 | 0.999948 | standard |
| 2.74329 | 1.0 | standard |
| 7.34381 | 0.284127 | standard |
| 7.35362 | 0.28716 | standard |
| 7.58041 | 0.333398 | standard |
| 7.73847 | 0.288913 | standard |
| 7.74827 | 0.284104 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999011 | standard |
| 7.3441 | 0.284305 | standard |
| 7.35332 | 0.286964 | standard |
| 7.58041 | 0.333233 | standard |
| 7.73876 | 0.28842 | standard |
| 7.74798 | 0.282432 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999159 | standard |
| 7.34459 | 0.282911 | standard |
| 7.35283 | 0.28692 | standard |
| 7.58041 | 0.333244 | standard |
| 7.73925 | 0.287039 | standard |
| 7.74739 | 0.285198 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999273 | standard |
| 7.34489 | 0.287748 | standard |
| 7.35253 | 0.288304 | standard |
| 7.58041 | 0.333246 | standard |
| 7.73945 | 0.285852 | standard |
| 7.7472 | 0.285292 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999698 | standard |
| 7.34508 | 0.286256 | standard |
| 7.35244 | 0.284453 | standard |
| 7.58041 | 0.333314 | standard |
| 7.73964 | 0.286749 | standard |
| 7.747 | 0.286215 | standard |
| 2.37203 | 1.0 | standard |
| 2.74329 | 0.999811 | standard |
| 7.34586 | 0.284485 | standard |
| 7.35155 | 0.287323 | standard |
| 7.58041 | 0.33332 | standard |
| 7.74053 | 0.287482 | standard |
| 7.74611 | 0.287081 | standard |