3-Chloro-4-fluorobenzamide
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.05739 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11) | ||||||||
| Note 1 | 12?13?14 | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Chloro-4-fluorobenzamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | |
|---|---|---|---|
| 12 | 7.779 | 8.196 | 2.799 |
| 13 | 0 | 7.364 | 0 |
| 14 | 0 | 0 | 7.966 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.35128 | 0.550225 | standard |
| 7.36435 | 1.00019 | standard |
| 7.37737 | 0.572928 | standard |
| 7.76698 | 0.33405 | standard |
| 7.7719 | 0.441023 | standard |
| 7.7735 | 0.443328 | standard |
| 7.77896 | 0.463163 | standard |
| 7.78006 | 0.461363 | standard |
| 7.78551 | 0.433679 | standard |
| 7.78708 | 0.422232 | standard |
| 7.79209 | 0.322608 | standard |
| 7.95803 | 0.629022 | standard |
| 7.96258 | 0.635604 | standard |
| 7.97039 | 0.64407 | standard |
| 7.97495 | 0.613548 | standard |
| 7.14833 | 0.351681 | standard |
| 7.34258 | 0.933998 | standard |
| 7.5321 | 0.68167 | standard |
| 7.61517 | 0.522093 | standard |
| 7.67919 | 0.547644 | standard |
| 7.71089 | 0.502877 | standard |
| 7.79038 | 0.593468 | standard |
| 7.85416 | 1.0 | standard |
| 7.89855 | 0.810302 | standard |
| 8.03016 | 0.75826 | standard |
| 8.09811 | 0.47255 | standard |
| 7.22357 | 0.435089 | standard |
| 7.35474 | 1.0 | standard |
| 7.48261 | 0.660683 | standard |
| 7.66504 | 0.392015 | standard |
| 7.70982 | 0.494982 | standard |
| 7.72823 | 0.466907 | standard |
| 7.78138 | 0.476581 | standard |
| 7.8461 | 0.489562 | standard |
| 7.8851 | 0.822727 | standard |
| 7.92364 | 0.761361 | standard |
| 8.00868 | 0.682561 | standard |
| 8.05374 | 0.536675 | standard |
| 7.26044 | 0.471857 | standard |
| 7.3591 | 1.0 | standard |
| 7.45564 | 0.63824 | standard |
| 7.69138 | 0.368552 | standard |
| 7.72609 | 0.477572 | standard |
| 7.739 | 0.456891 | standard |
| 7.77966 | 0.46099 | standard |
| 7.82691 | 0.412796 | standard |
| 7.88163 | 0.431899 | standard |
| 7.9047 | 0.737889 | standard |
| 7.93794 | 0.629285 | standard |
| 7.99737 | 0.67424 | standard |
| 8.03136 | 0.56329 | standard |
| 7.27248 | 0.486672 | standard |
| 7.36023 | 1.0 | standard |
| 7.44626 | 0.630685 | standard |
| 7.70056 | 0.365745 | standard |
| 7.73166 | 0.47634 | standard |
| 7.74301 | 0.457996 | standard |
| 7.77926 | 0.463315 | standard |
| 7.82141 | 0.411801 | standard |
| 7.86713 | 0.34134 | standard |
| 7.91159 | 0.702313 | standard |
| 7.94113 | 0.629014 | standard |
| 7.9937 | 0.677273 | standard |
| 8.02403 | 0.574071 | standard |
| 7.28207 | 0.493748 | standard |
| 7.36107 | 1.00001 | standard |
| 7.43859 | 0.627024 | standard |
| 7.70793 | 0.359964 | standard |
| 7.73618 | 0.47128 | standard |
| 7.7462 | 0.455173 | standard |
| 7.77896 | 0.460339 | standard |
| 7.81703 | 0.409269 | standard |
| 7.85781 | 0.318781 | standard |
| 7.91696 | 0.688777 | standard |
| 7.94362 | 0.627748 | standard |
| 7.99085 | 0.675976 | standard |
| 8.01817 | 0.579436 | standard |
| 7.32422 | 0.530547 | standard |
| 7.36361 | 1.00002 | standard |
| 7.4026 | 0.598589 | standard |
| 7.74267 | 0.34359 | standard |
| 7.75721 | 0.454742 | standard |
| 7.76204 | 0.44897 | standard |
| 7.7785 | 0.462443 | standard |
| 7.78137 | 0.4574 | standard |
| 7.79793 | 0.421309 | standard |
| 7.80239 | 0.399858 | standard |
| 7.8179 | 0.310973 | standard |
| 7.94138 | 0.653148 | standard |
| 7.9549 | 0.635421 | standard |
| 7.97839 | 0.660889 | standard |
| 7.99206 | 0.605267 | standard |
| 7.33783 | 0.543386 | standard |
| 7.36406 | 1.00002 | standard |
| 7.39011 | 0.589041 | standard |
| 7.75471 | 0.340301 | standard |
| 7.76448 | 0.450113 | standard |
| 7.76769 | 0.44819 | standard |
| 7.77861 | 0.463587 | standard |
| 7.78082 | 0.46005 | standard |
| 7.79169 | 0.429129 | standard |
| 7.79479 | 0.412688 | standard |
| 7.80493 | 0.317687 | standard |
| 7.94963 | 0.644514 | standard |
| 7.9587 | 0.639059 | standard |
| 7.97432 | 0.65623 | standard |
| 7.98346 | 0.612986 | standard |
| 7.34458 | 0.547635 | standard |
| 7.36423 | 1.00017 | standard |
| 7.38377 | 0.581835 | standard |
| 7.76085 | 0.338145 | standard |
| 7.76812 | 0.444274 | standard |
| 7.77063 | 0.444592 | standard |
| 7.77877 | 0.467152 | standard |
| 7.78026 | 0.464295 | standard |
| 7.78857 | 0.433608 | standard |
| 7.7908 | 0.420181 | standard |
| 7.79846 | 0.320112 | standard |
| 7.95378 | 0.636832 | standard |
| 7.96064 | 0.637565 | standard |
| 7.9723 | 0.650558 | standard |
| 7.9792 | 0.613351 | standard |
| 7.34854 | 0.556751 | standard |
| 7.36429 | 1.0 | standard |
| 7.37996 | 0.584086 | standard |
| 7.76453 | 0.340672 | standard |
| 7.77036 | 0.447304 | standard |
| 7.77236 | 0.448911 | standard |
| 7.77886 | 0.471526 | standard |
| 7.78012 | 0.46906 | standard |
| 7.78677 | 0.441476 | standard |
| 7.78852 | 0.429652 | standard |
| 7.79466 | 0.325652 | standard |
| 7.95631 | 0.640067 | standard |
| 7.96182 | 0.644546 | standard |
| 7.97113 | 0.655111 | standard |
| 7.97667 | 0.621121 | standard |
| 7.35128 | 0.550204 | standard |
| 7.36435 | 1.00019 | standard |
| 7.37737 | 0.572906 | standard |
| 7.76698 | 0.334039 | standard |
| 7.7719 | 0.441002 | standard |
| 7.7735 | 0.443308 | standard |
| 7.77896 | 0.46316 | standard |
| 7.78006 | 0.46136 | standard |
| 7.78551 | 0.433659 | standard |
| 7.78708 | 0.422211 | standard |
| 7.79209 | 0.322596 | standard |
| 7.95803 | 0.628999 | standard |
| 7.96258 | 0.635581 | standard |
| 7.97039 | 0.644047 | standard |
| 7.97495 | 0.613526 | standard |
| 7.35317 | 0.558146 | standard |
| 7.36439 | 1.00006 | standard |
| 7.37559 | 0.577844 | standard |
| 7.76875 | 0.338086 | standard |
| 7.77293 | 0.443536 | standard |
| 7.77436 | 0.446675 | standard |
| 7.77899 | 0.469681 | standard |
| 7.77994 | 0.468103 | standard |
| 7.78456 | 0.438533 | standard |
| 7.78598 | 0.42714 | standard |
| 7.79022 | 0.327995 | standard |
| 7.95921 | 0.635695 | standard |
| 7.96307 | 0.643911 | standard |
| 7.9698 | 0.651136 | standard |
| 7.97367 | 0.622313 | standard |
| 7.35392 | 0.55715 | standard |
| 7.36439 | 1.00005 | standard |
| 7.37483 | 0.575485 | standard |
| 7.76943 | 0.340855 | standard |
| 7.77346 | 0.450227 | standard |
| 7.77465 | 0.456425 | standard |
| 7.77912 | 0.480714 | standard |
| 7.78428 | 0.446511 | standard |
| 7.78545 | 0.436689 | standard |
| 7.78952 | 0.3309 | standard |
| 7.95965 | 0.628175 | standard |
| 7.96334 | 0.642233 | standard |
| 7.96954 | 0.645772 | standard |
| 7.97323 | 0.621752 | standard |
| 7.35453 | 0.569693 | standard |
| 7.36439 | 1.00006 | standard |
| 7.37422 | 0.587299 | standard |
| 7.7701 | 0.349088 | standard |
| 7.77377 | 0.454067 | standard |
| 7.77502 | 0.461253 | standard |
| 7.77908 | 0.486707 | standard |
| 7.77983 | 0.484908 | standard |
| 7.78393 | 0.449827 | standard |
| 7.78517 | 0.441991 | standard |
| 7.78885 | 0.336123 | standard |
| 7.96006 | 0.643271 | standard |
| 7.96355 | 0.663247 | standard |
| 7.96933 | 0.663241 | standard |
| 7.97282 | 0.643257 | standard |
| 7.35565 | 0.563666 | standard |
| 7.36439 | 1.00004 | standard |
| 7.37311 | 0.579118 | standard |
| 7.77107 | 0.34201 | standard |
| 7.7745 | 0.456514 | standard |
| 7.7754 | 0.462368 | standard |
| 7.7792 | 0.484991 | standard |
| 7.77967 | 0.48371 | standard |
| 7.78355 | 0.452081 | standard |
| 7.78444 | 0.445781 | standard |
| 7.78788 | 0.330881 | standard |
| 7.96077 | 0.634397 | standard |
| 7.96387 | 0.654086 | standard |
| 7.96901 | 0.654082 | standard |
| 7.97211 | 0.634387 | standard |
| 7.35616 | 0.561957 | standard |
| 7.36444 | 1.00078 | standard |
| 7.37269 | 0.576539 | standard |
| 7.77159 | 0.343447 | standard |
| 7.77462 | 0.441275 | standard |
| 7.77575 | 0.448875 | standard |
| 7.77905 | 0.46934 | standard |
| 7.77988 | 0.467533 | standard |
| 7.78319 | 0.439488 | standard |
| 7.78433 | 0.431319 | standard |
| 7.78736 | 0.332593 | standard |
| 7.96108 | 0.632841 | standard |
| 7.96399 | 0.652058 | standard |
| 7.96889 | 0.652054 | standard |
| 7.9718 | 0.632833 | standard |
| 7.35656 | 0.558346 | standard |
| 7.36438 | 1.0 | standard |
| 7.3722 | 0.558348 | standard |
| 7.77189 | 0.328201 | standard |
| 7.77502 | 0.443218 | standard |
| 7.77578 | 0.448804 | standard |
| 7.77927 | 0.473655 | standard |
| 7.77971 | 0.474071 | standard |
| 7.78302 | 0.439605 | standard |
| 7.78401 | 0.432402 | standard |
| 7.78696 | 0.330456 | standard |
| 7.96138 | 0.616186 | standard |
| 7.96409 | 0.634277 | standard |
| 7.96879 | 0.634274 | standard |
| 7.9715 | 0.616179 | standard |
| 7.35842 | 0.558191 | standard |
| 7.36443 | 1.00245 | standard |
| 7.37044 | 0.558191 | standard |
| 7.77365 | 0.32895 | standard |
| 7.776 | 0.438179 | standard |
| 7.77665 | 0.444464 | standard |
| 7.77923 | 0.464921 | standard |
| 7.77973 | 0.466059 | standard |
| 7.78215 | 0.43393 | standard |
| 7.78301 | 0.42583 | standard |
| 7.7852 | 0.332019 | standard |
| 7.96252 | 0.613553 | standard |
| 7.96465 | 0.632343 | standard |
| 7.96823 | 0.632341 | standard |
| 7.97036 | 0.613549 | standard |