1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02180 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3 | |
| Note 1 | 27,28 missing (saturated?) | |
| Note 2 | 21,22?23,24 | |
| Note 3 | 25?26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 3.521 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 3.521 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 3.521 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 7.816 | 1.5 | 8.737 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.816 | 0 | 8.737 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 7.533 | 1.5 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 7.533 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.01 | 0.08 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.124 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.779 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.779 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.665152 | standard |
| 7.00974 | 0.332813 | standard |
| 7.1236 | 0.332819 | standard |
| 7.52581 | 0.268823 | standard |
| 7.54028 | 0.297314 | standard |
| 7.80869 | 0.297309 | standard |
| 7.82316 | 0.268817 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666497 | standard |
| 7.00995 | 0.350204 | standard |
| 7.12343 | 0.351554 | standard |
| 7.38481 | 0.120083 | standard |
| 7.60754 | 0.482868 | standard |
| 7.74135 | 0.482517 | standard |
| 7.96404 | 0.116077 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.667149 | standard |
| 7.00979 | 0.340827 | standard |
| 7.12361 | 0.341301 | standard |
| 7.44232 | 0.15935 | standard |
| 7.58898 | 0.417217 | standard |
| 7.75999 | 0.416903 | standard |
| 7.90664 | 0.158202 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666229 | standard |
| 7.00971 | 0.337503 | standard |
| 7.12364 | 0.337806 | standard |
| 7.46842 | 0.184815 | standard |
| 7.57779 | 0.385262 | standard |
| 7.77118 | 0.38506 | standard |
| 7.88055 | 0.184285 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666199 | standard |
| 7.00975 | 0.336518 | standard |
| 7.12359 | 0.336756 | standard |
| 7.47663 | 0.194472 | standard |
| 7.57371 | 0.374295 | standard |
| 7.77526 | 0.374129 | standard |
| 7.8723 | 0.194168 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666264 | standard |
| 7.0097 | 0.336524 | standard |
| 7.12365 | 0.336716 | standard |
| 7.48304 | 0.203069 | standard |
| 7.57027 | 0.364229 | standard |
| 7.7787 | 0.364088 | standard |
| 7.86593 | 0.202765 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666438 | standard |
| 7.00969 | 0.333709 | standard |
| 7.12365 | 0.333757 | standard |
| 7.50984 | 0.24195 | standard |
| 7.55332 | 0.324256 | standard |
| 7.79565 | 0.324219 | standard |
| 7.83914 | 0.241512 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666424 | standard |
| 7.00974 | 0.333041 | standard |
| 7.1236 | 0.333062 | standard |
| 7.51804 | 0.255537 | standard |
| 7.54697 | 0.311079 | standard |
| 7.802 | 0.311059 | standard |
| 7.83093 | 0.255511 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666637 | standard |
| 7.00969 | 0.332984 | standard |
| 7.12365 | 0.332996 | standard |
| 7.52197 | 0.261492 | standard |
| 7.54362 | 0.305041 | standard |
| 7.80535 | 0.30503 | standard |
| 7.827 | 0.261478 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.66396 | standard |
| 7.00974 | 0.332702 | standard |
| 7.12365 | 0.332098 | standard |
| 7.52434 | 0.26571 | standard |
| 7.54166 | 0.300123 | standard |
| 7.80731 | 0.300116 | standard |
| 7.82463 | 0.265701 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.663805 | standard |
| 7.00974 | 0.332544 | standard |
| 7.1236 | 0.33255 | standard |
| 7.52581 | 0.268606 | standard |
| 7.54028 | 0.297074 | standard |
| 7.80869 | 0.297069 | standard |
| 7.82316 | 0.2686 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.665912 | standard |
| 7.00974 | 0.332835 | standard |
| 7.1236 | 0.332839 | standard |
| 7.5269 | 0.270919 | standard |
| 7.5393 | 0.295363 | standard |
| 7.80968 | 0.295359 | standard |
| 7.82207 | 0.270914 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.66596 | standard |
| 7.00974 | 0.332777 | standard |
| 7.1236 | 0.33278 | standard |
| 7.52729 | 0.271551 | standard |
| 7.5389 | 0.294354 | standard |
| 7.81007 | 0.294351 | standard |
| 7.82168 | 0.271547 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.667304 | standard |
| 7.00974 | 0.332974 | standard |
| 7.1236 | 0.332977 | standard |
| 7.52768 | 0.272218 | standard |
| 7.5385 | 0.295449 | standard |
| 7.81047 | 0.295446 | standard |
| 7.82129 | 0.272215 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.666418 | standard |
| 7.00974 | 0.332644 | standard |
| 7.1236 | 0.332646 | standard |
| 7.52837 | 0.27355 | standard |
| 7.53792 | 0.292536 | standard |
| 7.81095 | 0.292986 | standard |
| 7.8206 | 0.273455 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.66624 | standard |
| 7.00974 | 0.332527 | standard |
| 7.1236 | 0.332529 | standard |
| 7.52856 | 0.272987 | standard |
| 7.53772 | 0.292461 | standard |
| 7.81125 | 0.292459 | standard |
| 7.82041 | 0.272984 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.66667 | standard |
| 7.00974 | 0.332527 | standard |
| 7.1236 | 0.332529 | standard |
| 7.52887 | 0.275789 | standard |
| 7.53753 | 0.291278 | standard |
| 7.81144 | 0.291276 | standard |
| 7.8201 | 0.275787 | standard |
| 3.52091 | 1.0 | standard |
| 4.77869 | 0.667465 | standard |
| 7.00974 | 0.33209 | standard |
| 7.1236 | 0.332091 | standard |
| 7.52985 | 0.280563 | standard |
| 7.53654 | 0.285265 | standard |
| 7.81243 | 0.285264 | standard |
| 7.81912 | 0.280562 | standard |