N-(3-chloro-4-fluorophenyl)thiourea
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.03697 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12) | ||||||||
| Note 1 | 13 coupling (overlap with contaminant?) | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(3-chloro-4-fluorophenyl)thiourea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | |
|---|---|---|---|
| 13 | 7.253 | 8.437 | 1.274 |
| 14 | 0 | 7.314 | 0 |
| 15 | 0 | 0 | 7.488 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.23471 | 0.0252248 | standard |
| 7.24219 | 0.381897 | standard |
| 7.24905 | 0.42383 | standard |
| 7.25519 | 0.491676 | standard |
| 7.25617 | 0.497551 | standard |
| 7.26179 | 0.489418 | standard |
| 7.26282 | 0.482884 | standard |
| 7.30019 | 0.619623 | standard |
| 7.31479 | 1.0 | standard |
| 7.3293 | 0.479629 | standard |
| 7.48173 | 0.878732 | standard |
| 7.48267 | 0.88317 | standard |
| 7.49296 | 0.883137 | standard |
| 7.49391 | 0.878693 | standard |
| -0.977241 | 0.00370413 | standard |
| 6.87891 | 0.0126661 | standard |
| 7.02015 | 0.0617011 | standard |
| 7.17656 | 0.538868 | standard |
| 7.23251 | 0.570024 | standard |
| 7.34354 | 0.656286 | standard |
| 7.39815 | 1.0 | standard |
| 7.56915 | 0.470647 | standard |
| -0.966033 | 0.0152491 | standard |
| 7.00458 | 0.0290101 | standard |
| 7.10681 | 0.138919 | standard |
| 7.21548 | 0.894194 | standard |
| 7.24839 | 0.888327 | standard |
| 7.32151 | 0.913092 | standard |
| 7.35969 | 1.0 | standard |
| 7.43058 | 0.875476 | standard |
| 7.54408 | 0.831383 | standard |
| -0.973769 | 0.0219531 | standard |
| 7.06796 | 0.0352321 | standard |
| 7.14727 | 0.172692 | standard |
| 7.23894 | 1.0 | standard |
| 7.31856 | 0.842225 | standard |
| 7.34298 | 0.923799 | standard |
| 7.44785 | 0.997933 | standard |
| 7.53003 | 0.877146 | standard |
| -0.948477 | 0.0218991 | standard |
| 7.08948 | 0.0342071 | standard |
| 7.16073 | 0.174126 | standard |
| 7.24466 | 1.0 | standard |
| 7.31707 | 0.774097 | standard |
| 7.33895 | 0.832009 | standard |
| 7.44831 | 0.907501 | standard |
| 7.52529 | 0.834254 | standard |
| -0.970596 | 0.0216371 | standard |
| 7.10694 | 0.0333641 | standard |
| 7.17137 | 0.17771 | standard |
| 7.24914 | 1.0 | standard |
| 7.2979 | 0.64122 | standard |
| 7.31466 | 0.718873 | standard |
| 7.33578 | 0.779832 | standard |
| 7.42638 | 0.302165 | standard |
| 7.45367 | 0.833212 | standard |
| 7.52145 | 0.810024 | standard |
| -0.703983 | 0.0161671 | standard |
| 7.18579 | 0.0282841 | standard |
| 7.2166 | 0.244162 | standard |
| 7.23836 | 0.322971 | standard |
| 7.25886 | 0.500309 | standard |
| 7.27696 | 1.00002 | standard |
| 7.32093 | 0.778974 | standard |
| 7.36417 | 0.292568 | standard |
| 7.47136 | 0.801764 | standard |
| 7.50391 | 0.798686 | standard |
| -0.896305 | 0.00106912 | standard |
| 7.21126 | 0.0188501 | standard |
| 7.23011 | 0.339145 | standard |
| 7.24418 | 0.412458 | standard |
| 7.25797 | 0.554103 | standard |
| 7.2697 | 0.569311 | standard |
| 7.2717 | 0.574328 | standard |
| 7.28793 | 0.731776 | standard |
| 7.31724 | 1.00003 | standard |
| 7.34611 | 0.419187 | standard |
| 7.47589 | 0.967088 | standard |
| 7.47738 | 0.970908 | standard |
| 7.49825 | 0.970621 | standard |
| 7.49974 | 0.96676 | standard |
| 7.22322 | 0.0200751 | standard |
| 7.23639 | 0.356945 | standard |
| 7.2468 | 0.414164 | standard |
| 7.25721 | 0.525649 | standard |
| 7.26578 | 0.524304 | standard |
| 7.26732 | 0.521418 | standard |
| 7.29391 | 0.661958 | standard |
| 7.31583 | 1.0002 | standard |
| 7.33753 | 0.448963 | standard |
| 7.47884 | 0.927884 | standard |
| 7.48008 | 0.931948 | standard |
| 7.49565 | 0.931832 | standard |
| 7.49689 | 0.927749 | standard |
| 7.23015 | 0.022685 | standard |
| 7.23985 | 0.374425 | standard |
| 7.24812 | 0.422853 | standard |
| 7.25659 | 0.510267 | standard |
| 7.26338 | 0.504425 | standard |
| 7.26461 | 0.499275 | standard |
| 7.29765 | 0.637731 | standard |
| 7.31517 | 1.00004 | standard |
| 7.33255 | 0.468798 | standard |
| 7.48047 | 0.893637 | standard |
| 7.4817 | 0.898185 | standard |
| 7.49397 | 0.898406 | standard |
| 7.4952 | 0.893291 | standard |
| 7.23471 | 0.0252258 | standard |
| 7.24219 | 0.381913 | standard |
| 7.24905 | 0.423853 | standard |
| 7.25519 | 0.491697 | standard |
| 7.25617 | 0.497573 | standard |
| 7.26179 | 0.48944 | standard |
| 7.26282 | 0.482906 | standard |
| 7.30019 | 0.619647 | standard |
| 7.31479 | 1.0 | standard |
| 7.3293 | 0.479645 | standard |
| 7.48173 | 0.878772 | standard |
| 7.48267 | 0.88321 | standard |
| 7.49296 | 0.883176 | standard |
| 7.49391 | 0.878732 | standard |
| 7.24382 | 0.394366 | standard |
| 7.24877 | 0.426932 | standard |
| 7.24969 | 0.435108 | standard |
| 7.25487 | 0.492088 | standard |
| 7.25573 | 0.497576 | standard |
| 7.26055 | 0.487698 | standard |
| 7.26138 | 0.48034 | standard |
| 7.3021 | 0.617719 | standard |
| 7.31459 | 1.0 | standard |
| 7.32699 | 0.49608 | standard |
| 7.48265 | 0.878126 | standard |
| 7.48346 | 0.88255 | standard |
| 7.49227 | 0.882528 | standard |
| 7.49309 | 0.878101 | standard |
| 7.24443 | 0.395418 | standard |
| 7.24896 | 0.42643 | standard |
| 7.24991 | 0.434374 | standard |
| 7.25469 | 0.486836 | standard |
| 7.25556 | 0.492376 | standard |
| 7.26001 | 0.481966 | standard |
| 7.26088 | 0.473809 | standard |
| 7.30283 | 0.612802 | standard |
| 7.31448 | 1.00003 | standard |
| 7.32606 | 0.499378 | standard |
| 7.48291 | 0.867325 | standard |
| 7.48372 | 0.872003 | standard |
| 7.49191 | 0.871986 | standard |
| 7.49272 | 0.867304 | standard |
| 7.24502 | 0.397207 | standard |
| 7.24924 | 0.427162 | standard |
| 7.25015 | 0.434571 | standard |
| 7.25461 | 0.483734 | standard |
| 7.25546 | 0.489079 | standard |
| 7.25962 | 0.47817 | standard |
| 7.26042 | 0.46954 | standard |
| 7.3035 | 0.608688 | standard |
| 7.31442 | 1.00047 | standard |
| 7.32529 | 0.502406 | standard |
| 7.48325 | 0.860869 | standard |
| 7.48404 | 0.865521 | standard |
| 7.49169 | 0.865507 | standard |
| 7.49248 | 0.860852 | standard |
| 7.24596 | 0.397282 | standard |
| 7.24951 | 0.423858 | standard |
| 7.25051 | 0.430959 | standard |
| 7.25449 | 0.486039 | standard |
| 7.25517 | 0.490564 | standard |
| 7.25892 | 0.478593 | standard |
| 7.30462 | 0.606042 | standard |
| 7.31432 | 1.0004 | standard |
| 7.32397 | 0.511015 | standard |
| 7.48382 | 0.864749 | standard |
| 7.48443 | 0.868969 | standard |
| 7.4913 | 0.868959 | standard |
| 7.49192 | 0.864738 | standard |
| 7.24623 | 0.405636 | standard |
| 7.24996 | 0.434845 | standard |
| 7.25053 | 0.439816 | standard |
| 7.2543 | 0.469424 | standard |
| 7.25515 | 0.474932 | standard |
| 7.25854 | 0.463253 | standard |
| 7.25938 | 0.452181 | standard |
| 7.30508 | 0.596721 | standard |
| 7.31429 | 1.0 | standard |
| 7.32345 | 0.506537 | standard |
| 7.48404 | 0.860314 | standard |
| 7.48452 | 0.863786 | standard |
| 7.49111 | 0.863778 | standard |
| 7.4916 | 0.860305 | standard |
| 7.24658 | 0.400739 | standard |
| 7.24988 | 0.4264 | standard |
| 7.25067 | 0.431086 | standard |
| 7.25487 | 0.490594 | standard |
| 7.25841 | 0.477593 | standard |
| 7.30552 | 0.594799 | standard |
| 7.31426 | 1.0005 | standard |
| 7.32297 | 0.510124 | standard |
| 7.48411 | 0.837547 | standard |
| 7.48477 | 0.842712 | standard |
| 7.49086 | 0.842705 | standard |
| 7.49153 | 0.837538 | standard |
| 7.24809 | 0.407837 | standard |
| 7.25064 | 0.433361 | standard |
| 7.25123 | 0.438264 | standard |
| 7.25392 | 0.467251 | standard |
| 7.25449 | 0.470841 | standard |
| 7.25702 | 0.456838 | standard |
| 7.25751 | 0.446221 | standard |
| 7.3074 | 0.58158 | standard |
| 7.31413 | 1.00117 | standard |
| 7.32084 | 0.518894 | standard |
| 7.48502 | 0.824358 | standard |
| 7.48553 | 0.828907 | standard |
| 7.49021 | 0.828904 | standard |
| 7.49072 | 0.824354 | standard |