N-(3,4-dichlorophenyl)acetamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02045 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12) | |
| Note 1 | contaminant 3.53,3.63 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(3,4-dichlorophenyl)acetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 2.159 | -14.0 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 2.159 | -14.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 2.159 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.318 | 8.948 | 2.453 |
| 17 | 0 | 0 | 0 | 0 | 7.524 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.706 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.15849 | 1.0 | standard |
| 7.30823 | 0.0905286 | standard |
| 7.31213 | 0.0917513 | standard |
| 7.3231 | 0.105079 | standard |
| 7.32699 | 0.103773 | standard |
| 7.51663 | 0.180633 | standard |
| 7.5316 | 0.156593 | standard |
| 7.70388 | 0.191068 | standard |
| 7.70777 | 0.19082 | standard |
| 2.15849 | 1.0 | standard |
| 7.13179 | 0.03065 | standard |
| 7.18282 | 0.0327261 | standard |
| 7.35362 | 0.160489 | standard |
| 7.40537 | 0.248537 | standard |
| 7.46069 | 0.315346 | standard |
| 7.68185 | 0.260675 | standard |
| 7.7332 | 0.173767 | standard |
| 2.15849 | 1.0 | standard |
| 7.20117 | 0.0433404 | standard |
| 7.23633 | 0.047297 | standard |
| 7.34987 | 0.148272 | standard |
| 7.38483 | 0.177831 | standard |
| 7.47366 | 0.269682 | standard |
| 7.62219 | 0.0880642 | standard |
| 7.68931 | 0.210478 | standard |
| 7.72419 | 0.18187 | standard |
| 2.15849 | 1.0 | standard |
| 7.2337 | 0.0525885 | standard |
| 7.26109 | 0.0573593 | standard |
| 7.34539 | 0.137678 | standard |
| 7.3727 | 0.156694 | standard |
| 7.48224 | 0.24917 | standard |
| 7.59368 | 0.0947882 | standard |
| 7.69276 | 0.204924 | standard |
| 7.72 | 0.183403 | standard |
| 2.15849 | 1.0 | standard |
| 7.24418 | 0.056195 | standard |
| 7.2689 | 0.0610973 | standard |
| 7.34344 | 0.13365 | standard |
| 7.36809 | 0.14944 | standard |
| 7.48556 | 0.242376 | standard |
| 7.58474 | 0.0999028 | standard |
| 7.69396 | 0.203898 | standard |
| 7.71851 | 0.183494 | standard |
| 2.15849 | 1.0 | standard |
| 7.2524 | 0.059378 | standard |
| 7.27478 | 0.0643214 | standard |
| 7.34174 | 0.130437 | standard |
| 7.36418 | 0.144264 | standard |
| 7.48843 | 0.236445 | standard |
| 7.57772 | 0.104553 | standard |
| 7.69504 | 0.202724 | standard |
| 7.71732 | 0.183599 | standard |
| 2.15849 | 1.0 | standard |
| 7.28721 | 0.076709 | standard |
| 7.29889 | 0.0798434 | standard |
| 7.33191 | 0.116261 | standard |
| 7.34359 | 0.119676 | standard |
| 7.50389 | 0.20436 | standard |
| 7.54861 | 0.134501 | standard |
| 7.70014 | 0.194807 | standard |
| 7.71174 | 0.188791 | standard |
| 2.15849 | 1.0 | standard |
| 7.29791 | 0.0835652 | standard |
| 7.30581 | 0.0852671 | standard |
| 7.32775 | 0.111326 | standard |
| 7.33553 | 0.111503 | standard |
| 7.50999 | 0.192679 | standard |
| 7.53983 | 0.145472 | standard |
| 7.70199 | 0.192141 | standard |
| 7.70976 | 0.190642 | standard |
| 2.15849 | 1.0 | standard |
| 7.30312 | 0.0870964 | standard |
| 7.30902 | 0.0882432 | standard |
| 7.32553 | 0.108545 | standard |
| 7.33131 | 0.107378 | standard |
| 7.51326 | 0.186604 | standard |
| 7.53562 | 0.15071 | standard |
| 7.70293 | 0.190766 | standard |
| 7.70882 | 0.190478 | standard |
| 2.15849 | 1.0 | standard |
| 7.30617 | 0.0888865 | standard |
| 7.31093 | 0.0900981 | standard |
| 7.32411 | 0.106535 | standard |
| 7.32876 | 0.105567 | standard |
| 7.51524 | 0.183031 | standard |
| 7.53319 | 0.154534 | standard |
| 7.7035 | 0.190446 | standard |
| 7.70825 | 0.190443 | standard |
| 2.15849 | 1.0 | standard |
| 7.30823 | 0.0905316 | standard |
| 7.31213 | 0.0917553 | standard |
| 7.3231 | 0.105127 | standard |
| 7.32699 | 0.104046 | standard |
| 7.51663 | 0.180643 | standard |
| 7.5316 | 0.156828 | standard |
| 7.70388 | 0.191112 | standard |
| 7.70777 | 0.191075 | standard |
| 2.15849 | 1.0 | standard |
| 7.30961 | 0.0915477 | standard |
| 7.31293 | 0.0927627 | standard |
| 7.3224 | 0.10419 | standard |
| 7.32571 | 0.10318 | standard |
| 7.51762 | 0.178887 | standard |
| 7.53042 | 0.158559 | standard |
| 7.70417 | 0.191224 | standard |
| 7.70749 | 0.191274 | standard |
| 2.15849 | 1.0 | standard |
| 7.3102 | 0.0917666 | standard |
| 7.31333 | 0.0930198 | standard |
| 7.32209 | 0.103676 | standard |
| 7.32523 | 0.102606 | standard |
| 7.51802 | 0.178281 | standard |
| 7.53002 | 0.159278 | standard |
| 7.70426 | 0.190878 | standard |
| 7.70739 | 0.190913 | standard |
| 2.15849 | 1.0 | standard |
| 7.31069 | 0.0920322 | standard |
| 7.31364 | 0.093311 | standard |
| 7.32179 | 0.103331 | standard |
| 7.32474 | 0.102191 | standard |
| 7.51842 | 0.177668 | standard |
| 7.52962 | 0.159816 | standard |
| 7.70436 | 0.190748 | standard |
| 7.7073 | 0.190747 | standard |
| 2.15849 | 1.0 | standard |
| 7.31148 | 0.0933528 | standard |
| 7.31404 | 0.0945661 | standard |
| 7.32138 | 0.101941 | standard |
| 7.32405 | 0.100481 | standard |
| 7.51901 | 0.176015 | standard |
| 7.52893 | 0.161136 | standard |
| 7.70455 | 0.190008 | standard |
| 7.70721 | 0.18971 | standard |
| 2.15849 | 1.0 | standard |
| 7.31176 | 0.0924693 | standard |
| 7.31434 | 0.0938088 | standard |
| 7.32119 | 0.102273 | standard |
| 7.32365 | 0.101101 | standard |
| 7.51921 | 0.175625 | standard |
| 7.52863 | 0.161839 | standard |
| 7.70464 | 0.190902 | standard |
| 7.70711 | 0.190901 | standard |
| 2.15849 | 1.0 | standard |
| 7.31217 | 0.0940318 | standard |
| 7.31444 | 0.0952249 | standard |
| 7.32108 | 0.101753 | standard |
| 7.32346 | 0.100582 | standard |
| 7.51951 | 0.17529 | standard |
| 7.52843 | 0.162182 | standard |
| 7.70464 | 0.19038 | standard |
| 7.70702 | 0.19037 | standard |
| 2.15849 | 1.0 | standard |
| 7.31344 | 0.0950528 | standard |
| 7.31524 | 0.096263 | standard |
| 7.32038 | 0.100382 | standard |
| 7.32218 | 0.0991984 | standard |
| 7.5205 | 0.172443 | standard |
| 7.52734 | 0.165083 | standard |
| 7.70493 | 0.190948 | standard |
| 7.70673 | 0.190923 | standard |