N1-(2-cyano-4,6-difluorophenyl)acetamide
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.02722 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C9H6F2N2O/c1-5(14)13-9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3,(H,13,14) | ||||||||
| Note 1 | None | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(2-cyano-4,6-difluorophenyl)acetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|
| 15 | 2.268 | -14.0 | -14.0 | 0 | 0 |
| 16 | 0 | 2.268 | -14.0 | 0 | 0 |
| 17 | 0 | 0 | 2.268 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.513 | 2.125 |
| 19 | 0 | 0 | 0 | 0 | 7.47 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.26828 | 1.0 | standard |
| 7.45395 | 0.0748232 | standard |
| 7.4566 | 0.0795939 | standard |
| 7.46977 | 0.145955 | standard |
| 7.48301 | 0.079841 | standard |
| 7.48571 | 0.0806891 | standard |
| 7.50563 | 0.151061 | standard |
| 7.5085 | 0.150089 | standard |
| 7.51778 | 0.151826 | standard |
| 7.5206 | 0.143626 | standard |
| 2.26828 | 1.0 | standard |
| 7.26876 | 0.097153 | standard |
| 7.4088 | 0.228107 | standard |
| 7.45756 | 0.218537 | standard |
| 7.5875 | 0.193746 | standard |
| 7.70027 | 0.11063 | standard |
| 2.26828 | 1.0 | standard |
| 7.33681 | 0.08628 | standard |
| 7.44596 | 0.230025 | standard |
| 7.46223 | 0.230312 | standard |
| 7.56307 | 0.17737 | standard |
| 2.26828 | 1.0 | standard |
| 7.36969 | 0.0809625 | standard |
| 7.46277 | 0.25351 | standard |
| 7.55264 | 0.181874 | standard |
| 2.26828 | 1.0 | standard |
| 7.38081 | 0.0796682 | standard |
| 7.46607 | 0.261057 | standard |
| 7.54816 | 0.189353 | standard |
| 7.56637 | 0.171173 | standard |
| 2.26828 | 1.0 | standard |
| 7.38967 | 0.079036 | standard |
| 7.46887 | 0.263211 | standard |
| 7.54383 | 0.196414 | standard |
| 7.56086 | 0.179811 | standard |
| 2.26828 | 1.0 | standard |
| 7.4222 | 0.068395 | standard |
| 7.43 | 0.0779989 | standard |
| 7.46927 | 0.153219 | standard |
| 7.49094 | 0.188606 | standard |
| 7.50035 | 0.179465 | standard |
| 7.5266 | 0.172215 | standard |
| 2.26828 | 1.0 | standard |
| 7.43801 | 0.0712904 | standard |
| 7.44337 | 0.0785972 | standard |
| 7.46964 | 0.14549 | standard |
| 7.49818 | 0.216884 | standard |
| 7.50227 | 0.211588 | standard |
| 7.52253 | 0.152381 | standard |
| 7.52809 | 0.138757 | standard |
| 2.26828 | 1.0 | standard |
| 7.44595 | 0.0728756 | standard |
| 7.44998 | 0.078886 | standard |
| 7.46969 | 0.144738 | standard |
| 7.48971 | 0.0915482 | standard |
| 7.49444 | 0.103328 | standard |
| 7.50178 | 0.16346 | standard |
| 7.50603 | 0.153819 | standard |
| 7.5202 | 0.15196 | standard |
| 7.52423 | 0.141559 | standard |
| 2.26828 | 1.0 | standard |
| 7.45071 | 0.0734442 | standard |
| 7.45405 | 0.0789001 | standard |
| 7.46978 | 0.144826 | standard |
| 7.48562 | 0.081152 | standard |
| 7.48906 | 0.0841541 | standard |
| 7.50419 | 0.154161 | standard |
| 7.50745 | 0.151536 | standard |
| 7.51879 | 0.152772 | standard |
| 7.52196 | 0.144057 | standard |
| 2.26828 | 1.0 | standard |
| 7.45395 | 0.0748092 | standard |
| 7.4566 | 0.079563 | standard |
| 7.46977 | 0.145943 | standard |
| 7.48301 | 0.079844 | standard |
| 7.48571 | 0.080656 | standard |
| 7.50563 | 0.150992 | standard |
| 7.5085 | 0.149942 | standard |
| 7.51778 | 0.151689 | standard |
| 7.5206 | 0.143476 | standard |
| 2.26828 | 1.0 | standard |
| 7.45611 | 0.0743158 | standard |
| 7.45855 | 0.0790051 | standard |
| 7.46977 | 0.145448 | standard |
| 7.48102 | 0.078578 | standard |
| 7.4835 | 0.0786053 | standard |
| 7.50665 | 0.150309 | standard |
| 7.50913 | 0.150163 | standard |
| 7.51706 | 0.151845 | standard |
| 7.5195 | 0.144279 | standard |
| 2.26828 | 1.0 | standard |
| 7.45701 | 0.0744224 | standard |
| 7.4593 | 0.078952 | standard |
| 7.46977 | 0.145482 | standard |
| 7.48026 | 0.0784097 | standard |
| 7.48258 | 0.0781589 | standard |
| 7.50708 | 0.150021 | standard |
| 7.5094 | 0.150225 | standard |
| 7.5168 | 0.151822 | standard |
| 7.51909 | 0.144528 | standard |
| 2.26828 | 1.0 | standard |
| 7.45782 | 0.0748354 | standard |
| 7.45994 | 0.0792212 | standard |
| 7.46977 | 0.145975 | standard |
| 7.47962 | 0.0785595 | standard |
| 7.48177 | 0.0781766 | standard |
| 7.50747 | 0.150382 | standard |
| 7.50962 | 0.150756 | standard |
| 7.51658 | 0.152341 | standard |
| 7.5187 | 0.145304 | standard |
| 2.26828 | 1.0 | standard |
| 7.4592 | 0.0751341 | standard |
| 7.46108 | 0.0793107 | standard |
| 7.46982 | 0.146246 | standard |
| 7.47857 | 0.078546 | standard |
| 7.48048 | 0.0779025 | standard |
| 7.50805 | 0.150376 | standard |
| 7.50996 | 0.151172 | standard |
| 7.51615 | 0.152706 | standard |
| 7.51803 | 0.145961 | standard |
| 2.26828 | 1.0 | standard |
| 7.45982 | 0.0762855 | standard |
| 7.46148 | 0.080107 | standard |
| 7.46982 | 0.147425 | standard |
| 7.47817 | 0.0794018 | standard |
| 7.47985 | 0.078706 | standard |
| 7.50835 | 0.149744 | standard |
| 7.51019 | 0.150732 | standard |
| 7.51602 | 0.152185 | standard |
| 7.51784 | 0.145491 | standard |
| 2.26828 | 1.0 | standard |
| 7.46022 | 0.0748767 | standard |
| 7.46198 | 0.0789901 | standard |
| 7.46982 | 0.145951 | standard |
| 7.47766 | 0.07822 | standard |
| 7.47944 | 0.077247 | standard |
| 7.50865 | 0.151901 | standard |
| 7.51027 | 0.152902 | standard |
| 7.51594 | 0.154232 | standard |
| 7.51753 | 0.148196 | standard |
| 2.26828 | 1.0 | standard |
| 7.46251 | 0.0770617 | standard |
| 7.46372 | 0.0802985 | standard |
| 7.46981 | 0.148104 | standard |
| 7.47592 | 0.0797355 | standard |
| 7.47714 | 0.0784662 | standard |
| 7.50965 | 0.152471 | standard |
| 7.51086 | 0.15412 | standard |
| 7.51525 | 0.155127 | standard |
| 7.51645 | 0.149857 | standard |