4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02801 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3 | |
| Note 1 | 20,21?22,23 | |
| Note 2 | 17,18,19 overlaps with DMSO |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 2.687 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 2.687 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 2.687 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.739 | 1.5 | 7.45 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 7.739 | 0 | 7.45 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.167 | 1.5 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 7.167 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.243 | -14.0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.243 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.471 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.665099 | standard |
| 7.16072 | 0.284147 | standard |
| 7.17298 | 0.2883 | standard |
| 7.4713 | 0.333061 | standard |
| 7.73332 | 0.2869 | standard |
| 7.74558 | 0.284177 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666686 | standard |
| 7.05949 | 0.202686 | standard |
| 7.24519 | 0.375931 | standard |
| 7.47133 | 0.348314 | standard |
| 7.66108 | 0.377594 | standard |
| 7.84681 | 0.202862 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666495 | standard |
| 7.09872 | 0.22931 | standard |
| 7.22197 | 0.344696 | standard |
| 7.47131 | 0.339242 | standard |
| 7.68432 | 0.345223 | standard |
| 7.80758 | 0.229433 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666095 | standard |
| 7.11707 | 0.243057 | standard |
| 7.20938 | 0.329633 | standard |
| 7.4713 | 0.33632 | standard |
| 7.69699 | 0.330026 | standard |
| 7.78923 | 0.243117 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666526 | standard |
| 7.12299 | 0.247729 | standard |
| 7.20495 | 0.324943 | standard |
| 7.4713 | 0.335701 | standard |
| 7.70135 | 0.325131 | standard |
| 7.78331 | 0.247801 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666831 | standard |
| 7.12763 | 0.251429 | standard |
| 7.20141 | 0.321131 | standard |
| 7.4713 | 0.335273 | standard |
| 7.70492 | 0.321358 | standard |
| 7.77867 | 0.251665 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666529 | standard |
| 7.14787 | 0.268077 | standard |
| 7.18475 | 0.303971 | standard |
| 7.4713 | 0.33369 | standard |
| 7.72155 | 0.304112 | standard |
| 7.75843 | 0.268097 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.66667 | standard |
| 7.15434 | 0.273798 | standard |
| 7.17897 | 0.297732 | standard |
| 7.4713 | 0.333494 | standard |
| 7.72744 | 0.298538 | standard |
| 7.75196 | 0.273846 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666171 | standard |
| 7.15758 | 0.277456 | standard |
| 7.17592 | 0.295245 | standard |
| 7.4713 | 0.333319 | standard |
| 7.73038 | 0.295409 | standard |
| 7.74882 | 0.276477 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666723 | standard |
| 7.15945 | 0.284012 | standard |
| 7.17416 | 0.289 | standard |
| 7.4713 | 0.333407 | standard |
| 7.73215 | 0.289005 | standard |
| 7.74685 | 0.284016 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.665997 | standard |
| 7.16072 | 0.284301 | standard |
| 7.17298 | 0.288456 | standard |
| 7.4713 | 0.333241 | standard |
| 7.73332 | 0.287055 | standard |
| 7.74558 | 0.284331 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.667392 | standard |
| 7.16161 | 0.286514 | standard |
| 7.17209 | 0.287032 | standard |
| 7.4713 | 0.333497 | standard |
| 7.73421 | 0.287034 | standard |
| 7.7447 | 0.286516 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.662549 | standard |
| 7.162 | 0.28557 | standard |
| 7.17181 | 0.28429 | standard |
| 7.4713 | 0.332525 | standard |
| 7.73449 | 0.2842 | standard |
| 7.74441 | 0.283707 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666624 | standard |
| 7.16229 | 0.286065 | standard |
| 7.17151 | 0.285052 | standard |
| 7.4713 | 0.333338 | standard |
| 7.73489 | 0.286607 | standard |
| 7.74401 | 0.286162 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.666089 | standard |
| 7.16278 | 0.284717 | standard |
| 7.17102 | 0.285129 | standard |
| 7.4713 | 0.333227 | standard |
| 7.73539 | 0.287386 | standard |
| 7.74352 | 0.286954 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.665586 | standard |
| 7.16297 | 0.28543 | standard |
| 7.17072 | 0.287811 | standard |
| 7.4713 | 0.333127 | standard |
| 7.73558 | 0.285474 | standard |
| 7.74333 | 0.285473 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.665902 | standard |
| 7.16317 | 0.284088 | standard |
| 7.17053 | 0.286423 | standard |
| 7.4713 | 0.333189 | standard |
| 7.73578 | 0.286377 | standard |
| 7.74313 | 0.286377 | standard |
| 2.68675 | 1.0 | standard |
| 5.24328 | 0.665709 | standard |
| 7.16406 | 0.286963 | standard |
| 7.16975 | 0.283875 | standard |
| 7.4713 | 0.333146 | standard |
| 7.73656 | 0.283876 | standard |
| 7.74224 | 0.286964 | standard |