2-(2-Chloro-6-fluorobenzylthio)-4,5-dihydro-1H-imidazole hydrobromide
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 600.01(MHz) | ||||||
| RMSD of the fit | 0.03185 | ||||||
| Temperature | 298 K | ||||||
| pH | 7.4 | ||||||
| InChI | InChI=1S/C10H10ClFN2S.BrH/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10;/h1-3H,4-6H2,(H,13,14);1H | ||||||
| Note 1 | 23,24 missing (Saturated?) 4.6? | ||||||
| Note 2 | |||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(2-Chloro-6-fluorobenzylthio)-4,5-dihydro-1H-imidazole hydrobromide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.185 | 8.49 | 8.49 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.4 | 1.382 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.376 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 3.948 | -14.0 | 5.6 | 5.6 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 3.948 | 5.6 | 5.6 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 3.948 | -14.0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.948 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.113 | 13.57 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.112 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.743627 | standard |
| 7.17048 | 0.0841681 | standard |
| 7.18461 | 0.176528 | standard |
| 7.19873 | 0.0966979 | standard |
| 7.36181 | 0.0610336 | standard |
| 7.36353 | 0.0664301 | standard |
| 7.37634 | 0.122702 | standard |
| 7.38895 | 0.120896 | standard |
| 7.40048 | 0.111335 | standard |
| 7.41226 | 0.0630475 | standard |
| 7.41372 | 0.060074 | standard |
| 3.94787 | 1.0 | standard |
| 4.11244 | 0.760533 | standard |
| 6.73122 | 0.00656413 | standard |
| 6.91144 | 0.0300941 | standard |
| 7.0139 | 0.0269521 | standard |
| 7.19899 | 0.156503 | standard |
| 7.25027 | 0.210664 | standard |
| 7.28151 | 0.197326 | standard |
| 7.34097 | 0.209401 | standard |
| 7.42103 | 0.177773 | standard |
| 7.5263 | 0.0803992 | standard |
| 7.69155 | 0.0298681 | standard |
| 7.84558 | 0.00868913 | standard |
| 3.94782 | 1.0 | standard |
| 4.11253 | 0.754457 | standard |
| 6.89121 | 0.00425913 | standard |
| 7.0107 | 0.037011 | standard |
| 7.09296 | 0.0326764 | standard |
| 7.19299 | 0.085502 | standard |
| 7.27605 | 0.222708 | standard |
| 7.33834 | 0.152111 | standard |
| 7.40182 | 0.164261 | standard |
| 7.45474 | 0.056969 | standard |
| 7.49288 | 0.0531691 | standard |
| 7.57282 | 0.0370963 | standard |
| 7.72983 | 0.00502712 | standard |
| 3.94781 | 1.0 | standard |
| 4.11255 | 0.752564 | standard |
| 6.97175 | 0.00378912 | standard |
| 7.0586 | 0.04338 | standard |
| 7.1244 | 0.0308973 | standard |
| 7.16787 | 0.054206 | standard |
| 7.19442 | 0.0595695 | standard |
| 7.21558 | 0.051652 | standard |
| 7.26076 | 0.124372 | standard |
| 7.30472 | 0.143501 | standard |
| 7.34444 | 0.101079 | standard |
| 7.3921 | 0.154933 | standard |
| 7.46986 | 0.0422475 | standard |
| 7.49595 | 0.0355481 | standard |
| 7.51956 | 0.0427882 | standard |
| 3.94781 | 1.0 | standard |
| 4.11255 | 0.75169 | standard |
| 6.99833 | 0.00354412 | standard |
| 7.0741 | 0.0461564 | standard |
| 7.13299 | 0.02846 | standard |
| 7.17074 | 0.0641002 | standard |
| 7.19571 | 0.0506304 | standard |
| 7.2152 | 0.04587 | standard |
| 7.25489 | 0.110764 | standard |
| 7.30464 | 0.117594 | standard |
| 7.32065 | 0.112708 | standard |
| 7.34679 | 0.0932832 | standard |
| 7.38878 | 0.149629 | standard |
| 7.46127 | 0.040861 | standard |
| 7.48378 | 0.045772 | standard |
| 7.50336 | 0.044116 | standard |
| 3.94781 | 1.0 | standard |
| 4.11255 | 0.750879 | standard |
| 7.01916 | 0.00329712 | standard |
| 7.0863 | 0.0484847 | standard |
| 7.13898 | 0.0257203 | standard |
| 7.17262 | 0.0736053 | standard |
| 7.1968 | 0.0431953 | standard |
| 7.21426 | 0.0417074 | standard |
| 7.25007 | 0.106001 | standard |
| 7.28811 | 0.058753 | standard |
| 7.31203 | 0.0988151 | standard |
| 7.32885 | 0.104137 | standard |
| 7.34886 | 0.0882897 | standard |
| 7.38592 | 0.144216 | standard |
| 7.45371 | 0.0409483 | standard |
| 7.47387 | 0.0544661 | standard |
| 7.49121 | 0.0446691 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.748304 | standard |
| 7.10942 | 0.00191813 | standard |
| 7.13875 | 0.0645784 | standard |
| 7.18078 | 0.141268 | standard |
| 7.20567 | 0.025625 | standard |
| 7.22273 | 0.0981628 | standard |
| 7.34071 | 0.0697131 | standard |
| 7.36199 | 0.0943951 | standard |
| 7.37792 | 0.137159 | standard |
| 7.39691 | 0.09082 | standard |
| 7.40221 | 0.096464 | standard |
| 7.41155 | 0.0777829 | standard |
| 7.42142 | 0.053666 | standard |
| 7.43658 | 0.054673 | standard |
| 7.44186 | 0.049069 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.74693 | standard |
| 7.13709 | 0.00236513 | standard |
| 7.15501 | 0.073285 | standard |
| 7.18317 | 0.161031 | standard |
| 7.20023 | 0.020032 | standard |
| 7.21133 | 0.0972977 | standard |
| 7.35177 | 0.0670188 | standard |
| 7.37599 | 0.167317 | standard |
| 7.40161 | 0.148078 | standard |
| 7.42456 | 0.0580051 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.745704 | standard |
| 7.15038 | 0.00276725 | standard |
| 7.16284 | 0.0783941 | standard |
| 7.18401 | 0.169547 | standard |
| 7.20518 | 0.0970928 | standard |
| 7.35751 | 0.0666393 | standard |
| 7.37837 | 0.144423 | standard |
| 7.39856 | 0.14291 | standard |
| 7.41843 | 0.060529 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.744812 | standard |
| 7.1675 | 0.0818151 | standard |
| 7.18441 | 0.174128 | standard |
| 7.20141 | 0.0968879 | standard |
| 7.35904 | 0.0597825 | standard |
| 7.36113 | 0.0663955 | standard |
| 7.37661 | 0.125072 | standard |
| 7.38442 | 0.0762904 | standard |
| 7.38704 | 0.0736001 | standard |
| 7.39168 | 0.0826372 | standard |
| 7.3938 | 0.0878257 | standard |
| 7.40055 | 0.113289 | standard |
| 7.4147 | 0.0618237 | standard |
| 7.41644 | 0.0585782 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.743701 | standard |
| 7.17048 | 0.0842191 | standard |
| 7.18461 | 0.176508 | standard |
| 7.19873 | 0.0967439 | standard |
| 7.36181 | 0.0610396 | standard |
| 7.36353 | 0.066451 | standard |
| 7.37634 | 0.122745 | standard |
| 7.38895 | 0.120922 | standard |
| 7.40048 | 0.11137 | standard |
| 7.41226 | 0.0630855 | standard |
| 7.41372 | 0.0600851 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.742828 | standard |
| 7.17266 | 0.0864901 | standard |
| 7.18475 | 0.179189 | standard |
| 7.19685 | 0.096657 | standard |
| 7.36371 | 0.061264 | standard |
| 7.36527 | 0.0660353 | standard |
| 7.37628 | 0.123393 | standard |
| 7.38869 | 0.124571 | standard |
| 7.40048 | 0.112281 | standard |
| 7.41055 | 0.0647712 | standard |
| 7.41167 | 0.0622459 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.74201 | standard |
| 7.17355 | 0.0871081 | standard |
| 7.1848 | 0.178963 | standard |
| 7.19616 | 0.0961099 | standard |
| 7.3646 | 0.0622902 | standard |
| 7.36593 | 0.066501 | standard |
| 7.37618 | 0.123555 | standard |
| 7.38811 | 0.0877937 | standard |
| 7.38932 | 0.0890043 | standard |
| 7.40049 | 0.111669 | standard |
| 7.40995 | 0.0658388 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.741444 | standard |
| 7.17424 | 0.0881311 | standard |
| 7.18485 | 0.180054 | standard |
| 7.19546 | 0.095887 | standard |
| 7.36528 | 0.062216 | standard |
| 7.36656 | 0.0662171 | standard |
| 7.37616 | 0.123171 | standard |
| 7.38697 | 0.0725686 | standard |
| 7.39035 | 0.0762612 | standard |
| 7.40037 | 0.112168 | standard |
| 7.40922 | 0.0646685 | standard |
| 7.41036 | 0.0620579 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.740369 | standard |
| 7.17553 | 0.0893381 | standard |
| 7.1849 | 0.18092 | standard |
| 7.19437 | 0.095527 | standard |
| 7.36659 | 0.0645295 | standard |
| 7.36748 | 0.0674707 | standard |
| 7.37604 | 0.12792 | standard |
| 7.38468 | 0.0668767 | standard |
| 7.38551 | 0.0681776 | standard |
| 7.39144 | 0.0691444 | standard |
| 7.3926 | 0.0668668 | standard |
| 7.4004 | 0.111617 | standard |
| 7.40824 | 0.0648502 | standard |
| 7.40928 | 0.0626864 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.739879 | standard |
| 7.17603 | 0.0897421 | standard |
| 7.18495 | 0.18161 | standard |
| 7.19387 | 0.095754 | standard |
| 7.3679 | 0.0679186 | standard |
| 7.37603 | 0.128992 | standard |
| 7.38425 | 0.0668714 | standard |
| 7.38498 | 0.0678408 | standard |
| 7.39194 | 0.0684942 | standard |
| 7.39301 | 0.0668921 | standard |
| 7.4004 | 0.112043 | standard |
| 7.40784 | 0.0653595 | standard |
| 7.40879 | 0.0631892 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.739491 | standard |
| 7.17642 | 0.090666 | standard |
| 7.18495 | 0.182303 | standard |
| 7.19348 | 0.09544 | standard |
| 7.3674 | 0.0638728 | standard |
| 7.36833 | 0.0667416 | standard |
| 7.37602 | 0.126076 | standard |
| 7.38375 | 0.0650231 | standard |
| 7.38462 | 0.0659621 | standard |
| 7.39242 | 0.0680686 | standard |
| 7.39338 | 0.0667906 | standard |
| 7.40041 | 0.113716 | standard |
| 7.40746 | 0.0664444 | standard |
| 7.40832 | 0.0644251 | standard |
| 3.94781 | 1.0 | standard |
| 4.11256 | 0.736183 | standard |
| 7.17851 | 0.092709 | standard |
| 7.18505 | 0.184059 | standard |
| 7.19159 | 0.094615 | standard |
| 7.36931 | 0.063905 | standard |
| 7.37006 | 0.0658817 | standard |
| 7.37596 | 0.125785 | standard |
| 7.38185 | 0.0650873 | standard |
| 7.38258 | 0.0649978 | standard |
| 7.39429 | 0.0688361 | standard |
| 7.39484 | 0.0686649 | standard |
| 7.40031 | 0.113871 | standard |
| 7.40576 | 0.0661145 | standard |
| 7.40649 | 0.0647061 | standard |