2-[(2,4-Difluorophenyl)thio]acetonitrile
Simulation outputs:
|
Parameter | Value | |||||||||||||
| Field strength | 600.01(MHz) | ||||||||||||||
| RMSD of the fit | 0.14713 | ||||||||||||||
| Temperature | 298 K | ||||||||||||||
| pH | 7.4 | ||||||||||||||
| InChI | InChI=1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2 | ||||||||||||||
| Note 1 | 19F coupling strange | ||||||||||||||
| Note 2 | 15,16 missing (saturated?) | ||||||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[(2,4-Difluorophenyl)thio]acetonitrile | 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 | |
|---|---|---|---|---|---|
| 13 | 7.072 | 7.766 | 0 | 0 | 2.194 |
| 14 | 0 | 7.124 | 0 | 0 | 0 |
| 15 | 0 | 0 | 5.752 | -14.0 | 0 |
| 16 | 0 | 0 | 0 | 5.752 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.715 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.7522 | 1.0 | standard |
| 7.0574 | 0.0535153 | standard |
| 7.07022 | 0.1167 | standard |
| 7.07277 | 0.10917 | standard |
| 7.08604 | 0.0830134 | standard |
| 7.1082 | 0.089573 | standard |
| 7.11081 | 0.0922046 | standard |
| 7.12117 | 0.0732346 | standard |
| 7.12463 | 0.12756 | standard |
| 7.12758 | 0.0981239 | standard |
| 7.13806 | 0.0569482 | standard |
| 7.14084 | 0.057161 | standard |
| 7.69454 | 0.0761741 | standard |
| 7.69786 | 0.0773568 | standard |
| 7.70824 | 0.0791005 | standard |
| 7.71158 | 0.0801251 | standard |
| 7.71951 | 0.0801248 | standard |
| 7.72285 | 0.0790995 | standard |
| 7.73323 | 0.0773558 | standard |
| 7.73656 | 0.0761731 | standard |
| 5.7522 | 1.0 | standard |
| 6.75304 | 0.0101781 | standard |
| 6.97367 | 0.274763 | standard |
| 7.21552 | 0.278077 | standard |
| 7.42682 | 0.0962461 | standard |
| 7.63094 | 0.0879241 | standard |
| 7.79996 | 0.0893921 | standard |
| 8.00587 | 0.0852021 | standard |
| 5.7522 | 1.0 | standard |
| 6.86389 | 0.01108 | standard |
| 6.89071 | 0.0151401 | standard |
| 7.01261 | 0.26081 | standard |
| 7.1746 | 0.261282 | standard |
| 7.29817 | 0.0161821 | standard |
| 7.33051 | 0.0144791 | standard |
| 7.52114 | 0.0837711 | standard |
| 7.65782 | 0.0846681 | standard |
| 7.7697 | 0.0860631 | standard |
| 7.90728 | 0.0824001 | standard |
| 5.7522 | 1.0 | standard |
| 6.91903 | 0.012632 | standard |
| 6.93832 | 0.0176341 | standard |
| 7.03258 | 0.247615 | standard |
| 7.04634 | 0.224296 | standard |
| 7.15476 | 0.244762 | standard |
| 7.25165 | 0.0165821 | standard |
| 7.27675 | 0.0154662 | standard |
| 7.56503 | 0.080549 | standard |
| 7.57579 | 0.0798833 | standard |
| 7.66774 | 0.0824394 | standard |
| 7.67875 | 0.0817291 | standard |
| 7.75215 | 0.0839751 | standard |
| 7.76256 | 0.0824041 | standard |
| 7.8551 | 0.0802934 | standard |
| 7.86572 | 0.0790732 | standard |
| 5.7522 | 1.0 | standard |
| 6.93738 | 0.013486 | standard |
| 6.95449 | 0.0189643 | standard |
| 7.03951 | 0.2391 | standard |
| 7.05226 | 0.219408 | standard |
| 7.14857 | 0.233875 | standard |
| 7.23683 | 0.017429 | standard |
| 7.2587 | 0.0167721 | standard |
| 7.58063 | 0.0799631 | standard |
| 7.59256 | 0.0791742 | standard |
| 7.67186 | 0.081938 | standard |
| 7.68411 | 0.0808605 | standard |
| 7.74706 | 0.0836251 | standard |
| 7.75884 | 0.081626 | standard |
| 7.83847 | 0.0799071 | standard |
| 7.85034 | 0.0781465 | standard |
| 5.7522 | 1.0 | standard |
| 6.95191 | 0.0144673 | standard |
| 6.96729 | 0.0203244 | standard |
| 7.04544 | 0.228227 | standard |
| 7.14456 | 0.220803 | standard |
| 7.22507 | 0.0183171 | standard |
| 7.24417 | 0.018132 | standard |
| 7.59349 | 0.079239 | standard |
| 7.60569 | 0.078794 | standard |
| 7.67564 | 0.081718 | standard |
| 7.68803 | 0.080935 | standard |
| 7.74332 | 0.0830576 | standard |
| 7.75547 | 0.081345 | standard |
| 7.82557 | 0.0795932 | standard |
| 7.83775 | 0.0779635 | standard |
| 5.7522 | 1.0 | standard |
| 7.01572 | 0.022394 | standard |
| 7.02353 | 0.0315026 | standard |
| 7.03128 | 0.0249652 | standard |
| 7.06141 | 0.128193 | standard |
| 7.06925 | 0.1158 | standard |
| 7.08121 | 0.130111 | standard |
| 7.08964 | 0.129154 | standard |
| 7.10093 | 0.095558 | standard |
| 7.1096 | 0.121802 | standard |
| 7.118 | 0.111776 | standard |
| 7.13133 | 0.133162 | standard |
| 7.13908 | 0.113194 | standard |
| 7.1711 | 0.030547 | standard |
| 7.17982 | 0.0317867 | standard |
| 7.65311 | 0.077218 | standard |
| 7.66197 | 0.0783901 | standard |
| 7.69422 | 0.0800483 | standard |
| 7.70312 | 0.0810679 | standard |
| 7.72803 | 0.0809165 | standard |
| 7.73693 | 0.0801841 | standard |
| 7.76918 | 0.0782251 | standard |
| 7.77805 | 0.0773381 | standard |
| 5.7522 | 1.0 | standard |
| 7.04109 | 0.0397803 | standard |
| 7.04613 | 0.0309578 | standard |
| 7.06639 | 0.119575 | standard |
| 7.07134 | 0.104616 | standard |
| 7.09891 | 0.189197 | standard |
| 7.12005 | 0.0632802 | standard |
| 7.12738 | 0.124984 | standard |
| 7.13284 | 0.104138 | standard |
| 7.15397 | 0.0406403 | standard |
| 7.15967 | 0.0416802 | standard |
| 7.67372 | 0.0769221 | standard |
| 7.68 | 0.0780262 | standard |
| 7.70112 | 0.0798003 | standard |
| 7.70743 | 0.0807473 | standard |
| 7.72367 | 0.0807456 | standard |
| 7.72997 | 0.0797973 | standard |
| 7.7511 | 0.0780202 | standard |
| 7.75738 | 0.0769151 | standard |
| 5.7522 | 1.0 | standard |
| 7.04938 | 0.0459799 | standard |
| 7.05306 | 0.0353983 | standard |
| 7.0685 | 0.117983 | standard |
| 7.07224 | 0.105966 | standard |
| 7.09251 | 0.09776 | standard |
| 7.10082 | 0.111064 | standard |
| 7.10494 | 0.103539 | standard |
| 7.12056 | 0.0665384 | standard |
| 7.12586 | 0.125423 | standard |
| 7.13011 | 0.100858 | standard |
| 7.14591 | 0.0478324 | standard |
| 7.15014 | 0.048552 | standard |
| 7.6841 | 0.0765252 | standard |
| 7.68896 | 0.0776722 | standard |
| 7.70465 | 0.0794286 | standard |
| 7.70954 | 0.0804188 | standard |
| 7.72156 | 0.0804178 | standard |
| 7.72644 | 0.0794276 | standard |
| 7.74214 | 0.0776692 | standard |
| 7.747 | 0.0765222 | standard |
| 5.7522 | 1.0 | standard |
| 7.05424 | 0.0501988 | standard |
| 7.05717 | 0.0385911 | standard |
| 7.06961 | 0.117749 | standard |
| 7.0726 | 0.107763 | standard |
| 7.08865 | 0.0873808 | standard |
| 7.10537 | 0.0927915 | standard |
| 7.10849 | 0.0951285 | standard |
| 7.12084 | 0.0698811 | standard |
| 7.12511 | 0.125459 | standard |
| 7.12861 | 0.0989825 | standard |
| 7.14113 | 0.0530835 | standard |
| 7.14448 | 0.053506 | standard |
| 7.69029 | 0.0758238 | standard |
| 7.69437 | 0.077039 | standard |
| 7.70674 | 0.0787679 | standard |
| 7.71084 | 0.079826 | standard |
| 7.72026 | 0.079826 | standard |
| 7.72436 | 0.078768 | standard |
| 7.73672 | 0.077038 | standard |
| 7.74081 | 0.0758217 | standard |
| 5.7522 | 1.0 | standard |
| 7.0574 | 0.0535153 | standard |
| 7.07022 | 0.116701 | standard |
| 7.07277 | 0.109171 | standard |
| 7.08604 | 0.0830143 | standard |
| 7.1082 | 0.0895738 | standard |
| 7.11081 | 0.092205 | standard |
| 7.12117 | 0.0732326 | standard |
| 7.12463 | 0.127555 | standard |
| 7.12758 | 0.0981239 | standard |
| 7.13806 | 0.0569483 | standard |
| 7.14084 | 0.0571602 | standard |
| 7.69454 | 0.0761744 | standard |
| 7.69786 | 0.0773575 | standard |
| 7.70824 | 0.0791005 | standard |
| 7.71158 | 0.0801251 | standard |
| 7.71952 | 0.0801251 | standard |
| 7.72285 | 0.0791005 | standard |
| 7.73323 | 0.0773565 | standard |
| 7.73656 | 0.0761734 | standard |
| 5.7522 | 1.0 | standard |
| 7.05964 | 0.0559818 | standard |
| 7.07065 | 0.118472 | standard |
| 7.07282 | 0.111014 | standard |
| 7.08419 | 0.0826286 | standard |
| 7.11033 | 0.087955 | standard |
| 7.11257 | 0.0905271 | standard |
| 7.12147 | 0.075758 | standard |
| 7.1244 | 0.12903 | standard |
| 7.12696 | 0.0975441 | standard |
| 7.13594 | 0.0599186 | standard |
| 7.13832 | 0.0599559 | standard |
| 7.69753 | 0.0761296 | standard |
| 7.7004 | 0.0773227 | standard |
| 7.70928 | 0.0790618 | standard |
| 7.71216 | 0.0800913 | standard |
| 7.71894 | 0.0800904 | standard |
| 7.72182 | 0.0790618 | standard |
| 7.7307 | 0.0773216 | standard |
| 7.73356 | 0.0761286 | standard |
| 5.7522 | 1.0 | standard |
| 7.06054 | 0.0557181 | standard |
| 7.06256 | 0.0433541 | standard |
| 7.07079 | 0.118404 | standard |
| 7.0728 | 0.110398 | standard |
| 7.08343 | 0.0819655 | standard |
| 7.11118 | 0.0873843 | standard |
| 7.11328 | 0.0899097 | standard |
| 7.12152 | 0.0764212 | standard |
| 7.1243 | 0.128183 | standard |
| 7.12671 | 0.097056 | standard |
| 7.13504 | 0.0611982 | standard |
| 7.13725 | 0.0611415 | standard |
| 7.69873 | 0.0760831 | standard |
| 7.70141 | 0.0772791 | standard |
| 7.70969 | 0.0790188 | standard |
| 7.71239 | 0.0800542 | standard |
| 7.71871 | 0.0800542 | standard |
| 7.7214 | 0.0790188 | standard |
| 7.72968 | 0.0772782 | standard |
| 7.73237 | 0.0760821 | standard |
| 5.7522 | 1.0 | standard |
| 7.06132 | 0.0568662 | standard |
| 7.0632 | 0.0441162 | standard |
| 7.07094 | 0.11721 | standard |
| 7.07285 | 0.11083 | standard |
| 7.08279 | 0.079999 | standard |
| 7.11191 | 0.086805 | standard |
| 7.11388 | 0.0892798 | standard |
| 7.12161 | 0.0773594 | standard |
| 7.12421 | 0.128551 | standard |
| 7.12648 | 0.0967725 | standard |
| 7.13428 | 0.0623163 | standard |
| 7.13635 | 0.062186 | standard |
| 7.69979 | 0.0762188 | standard |
| 7.70228 | 0.0774067 | standard |
| 7.71007 | 0.0791505 | standard |
| 7.71257 | 0.0801743 | standard |
| 7.71852 | 0.0801743 | standard |
| 7.72103 | 0.0791505 | standard |
| 7.72881 | 0.0774067 | standard |
| 7.7313 | 0.0762188 | standard |
| 5.7522 | 1.0 | standard |
| 7.0626 | 0.0583478 | standard |
| 7.06428 | 0.0452808 | standard |
| 7.07116 | 0.117402 | standard |
| 7.07287 | 0.111694 | standard |
| 7.08168 | 0.0790229 | standard |
| 7.11317 | 0.0860948 | standard |
| 7.11492 | 0.0884682 | standard |
| 7.12184 | 0.0792185 | standard |
| 7.1241 | 0.130476 | standard |
| 7.12612 | 0.0966866 | standard |
| 7.13309 | 0.0641984 | standard |
| 7.13492 | 0.0639645 | standard |
| 7.70149 | 0.0758162 | standard |
| 7.70376 | 0.0769117 | standard |
| 7.71063 | 0.0787655 | standard |
| 7.71291 | 0.0797003 | standard |
| 7.71814 | 0.0798249 | standard |
| 7.72042 | 0.0786409 | standard |
| 7.72728 | 0.077037 | standard |
| 7.72956 | 0.0756926 | standard |
| 5.7522 | 1.0 | standard |
| 7.06312 | 0.0584919 | standard |
| 7.06473 | 0.0456444 | standard |
| 7.07123 | 0.119037 | standard |
| 7.07282 | 0.112046 | standard |
| 7.08119 | 0.0802109 | standard |
| 7.11371 | 0.085774 | standard |
| 7.11537 | 0.0881375 | standard |
| 7.12188 | 0.0795648 | standard |
| 7.12405 | 0.129425 | standard |
| 7.12599 | 0.0962957 | standard |
| 7.13254 | 0.0650496 | standard |
| 7.13428 | 0.0647496 | standard |
| 7.70226 | 0.0759824 | standard |
| 7.70439 | 0.0771927 | standard |
| 7.71092 | 0.0789259 | standard |
| 7.71306 | 0.0799666 | standard |
| 7.71804 | 0.0799664 | standard |
| 7.72018 | 0.0789259 | standard |
| 7.7267 | 0.0771927 | standard |
| 7.72883 | 0.0759824 | standard |
| 5.7522 | 1.0 | standard |
| 7.06355 | 0.060572 | standard |
| 7.07133 | 0.11933 | standard |
| 7.07282 | 0.113998 | standard |
| 7.08079 | 0.0795591 | standard |
| 7.11421 | 0.0854886 | standard |
| 7.1158 | 0.087805 | standard |
| 7.12199 | 0.0802963 | standard |
| 7.12404 | 0.130116 | standard |
| 7.12588 | 0.0962047 | standard |
| 7.13212 | 0.0658035 | standard |
| 7.13376 | 0.0654515 | standard |
| 7.70287 | 0.0758472 | standard |
| 7.70491 | 0.0770651 | standard |
| 7.71109 | 0.0787913 | standard |
| 7.71314 | 0.0798531 | standard |
| 7.71786 | 0.0798531 | standard |
| 7.7199 | 0.0787913 | standard |
| 7.72609 | 0.0770651 | standard |
| 7.72813 | 0.0758471 | standard |
| 5.7522 | 1.0 | standard |
| 7.06566 | 0.0634483 | standard |
| 7.07161 | 0.119762 | standard |
| 7.07279 | 0.11558 | standard |
| 7.07885 | 0.0782245 | standard |
| 7.11626 | 0.0842634 | standard |
| 7.11748 | 0.0863305 | standard |
| 7.12237 | 0.0844412 | standard |
| 7.12384 | 0.13635 | standard |
| 7.12522 | 0.0966842 | standard |
| 7.13013 | 0.0691085 | standard |
| 7.13139 | 0.06858 | standard |
| 7.70583 | 0.0757406 | standard |
| 7.70741 | 0.0769688 | standard |
| 7.71216 | 0.0787215 | standard |
| 7.71374 | 0.0797697 | standard |
| 7.71736 | 0.0797697 | standard |
| 7.71894 | 0.0787215 | standard |
| 7.72369 | 0.0769688 | standard |
| 7.72527 | 0.0757406 | standard |