3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole hydrobromide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03545 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H9ClN2S.BrH/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11;/h1-4,7H,5-6H2;1H | |
| Note 1 | 20,21,22,23 almost completely saturated |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole 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 | 7.57 | 1.5 | 7.569 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.57 | 0 | 7.569 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.563 | 1.5 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.563 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 4.389 | -14.0 | 9.937 | 9.937 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 4.389 | 9.937 | 9.937 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 4.496 | -14.0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.496 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.831 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.37042 | 0.0744939 | standard |
| 4.37271 | 0.0781377 | standard |
| 4.38885 | 0.214006 | standard |
| 4.40469 | 0.157321 | standard |
| 4.4809 | 0.157313 | standard |
| 4.49673 | 0.211479 | standard |
| 4.51288 | 0.0781497 | standard |
| 4.51517 | 0.0745019 | standard |
| 6.83115 | 0.309564 | standard |
| 7.55292 | 0.0456206 | standard |
| 7.56632 | 1.0 | standard |
| 7.57983 | 0.0454115 | standard |
| 4.17579 | 0.0147191 | standard |
| 4.44279 | 0.703096 | standard |
| 4.7102 | 0.0147541 | standard |
| 6.83115 | 0.250708 | standard |
| 7.56632 | 1.0 | standard |
| 4.10388 | 0.00558813 | standard |
| 4.24794 | 0.018279 | standard |
| 4.4428 | 0.588135 | standard |
| 4.6378 | 0.0182821 | standard |
| 4.78191 | 0.00560612 | standard |
| 6.83115 | 0.250675 | standard |
| 7.56632 | 1.0 | standard |
| 4.18412 | 0.00818712 | standard |
| 4.21497 | 0.00780012 | standard |
| 4.28291 | 0.0217051 | standard |
| 4.39208 | 0.194842 | standard |
| 4.4428 | 0.471204 | standard |
| 4.49351 | 0.194843 | standard |
| 4.60268 | 0.0217102 | standard |
| 4.67073 | 0.00780713 | standard |
| 4.70157 | 0.00819512 | standard |
| 6.83115 | 0.250613 | standard |
| 7.56632 | 1.0 | standard |
| 4.2102 | 0.00935513 | standard |
| 4.24313 | 0.00924225 | standard |
| 4.29428 | 0.023308 | standard |
| 4.39142 | 0.190764 | standard |
| 4.44423 | 0.409739 | standard |
| 4.49417 | 0.190827 | standard |
| 4.59131 | 0.023314 | standard |
| 4.64256 | 0.00924812 | standard |
| 4.67539 | 0.00936112 | standard |
| 6.83115 | 0.250602 | standard |
| 7.56632 | 1.0 | standard |
| 4.23088 | 0.0106 | standard |
| 4.26525 | 0.0110603 | standard |
| 4.30331 | 0.024915 | standard |
| 4.3909 | 0.189932 | standard |
| 4.4372 | 0.35758 | standard |
| 4.44839 | 0.35758 | standard |
| 4.49468 | 0.189933 | standard |
| 4.58229 | 0.024918 | standard |
| 4.62039 | 0.011064 | standard |
| 4.65471 | 0.010604 | standard |
| 6.83115 | 0.250269 | standard |
| 7.56637 | 1.00002 | standard |
| 4.32017 | 0.0241312 | standard |
| 4.34416 | 0.040918 | standard |
| 4.35323 | 0.037944 | standard |
| 4.38852 | 0.171325 | standard |
| 4.42126 | 0.163862 | standard |
| 4.42649 | 0.186788 | standard |
| 4.4592 | 0.186801 | standard |
| 4.46443 | 0.163884 | standard |
| 4.49707 | 0.171356 | standard |
| 4.53234 | 0.0378378 | standard |
| 4.54154 | 0.0408191 | standard |
| 4.56552 | 0.0241252 | standard |
| 6.83115 | 0.252539 | standard |
| 7.56632 | 1.0 | standard |
| 4.34675 | 0.036256 | standard |
| 4.35784 | 0.045832 | standard |
| 4.3744 | 0.0570571 | standard |
| 4.38882 | 0.161256 | standard |
| 4.41351 | 0.137164 | standard |
| 4.41807 | 0.151084 | standard |
| 4.46753 | 0.151083 | standard |
| 4.47208 | 0.137161 | standard |
| 4.49677 | 0.161227 | standard |
| 4.51129 | 0.0568974 | standard |
| 4.52785 | 0.0458551 | standard |
| 4.53884 | 0.0363132 | standard |
| 6.83115 | 0.257011 | standard |
| 7.56632 | 1.0 | standard |
| 4.3591 | 0.0478412 | standard |
| 4.3651 | 0.0544934 | standard |
| 4.38178 | 0.0828006 | standard |
| 4.38889 | 0.168833 | standard |
| 4.40905 | 0.133821 | standard |
| 4.41202 | 0.141408 | standard |
| 4.47357 | 0.141406 | standard |
| 4.47654 | 0.133818 | standard |
| 4.4967 | 0.168712 | standard |
| 4.50394 | 0.081995 | standard |
| 4.52049 | 0.0543606 | standard |
| 4.5266 | 0.0476537 | standard |
| 6.83115 | 0.267473 | standard |
| 7.56632 | 1.0 | standard |
| 4.36599 | 0.0596128 | standard |
| 4.36971 | 0.0646486 | standard |
| 4.38887 | 0.187307 | standard |
| 4.40621 | 0.141695 | standard |
| 4.40777 | 0.145359 | standard |
| 4.47778 | 0.143327 | standard |
| 4.47958 | 0.139295 | standard |
| 4.49671 | 0.18561 | standard |
| 4.51599 | 0.0650105 | standard |
| 4.51959 | 0.0600727 | standard |
| 6.83115 | 0.283177 | standard |
| 7.55058 | 0.0351164 | standard |
| 7.56632 | 1.0 | standard |
| 7.58208 | 0.0353648 | standard |
| 4.37042 | 0.0744818 | standard |
| 4.37271 | 0.0781247 | standard |
| 4.38885 | 0.214064 | standard |
| 4.40469 | 0.157296 | standard |
| 4.4809 | 0.157288 | standard |
| 4.49673 | 0.211539 | standard |
| 4.51288 | 0.0781367 | standard |
| 4.51517 | 0.0744898 | standard |
| 6.83115 | 0.309198 | standard |
| 7.55292 | 0.0453745 | standard |
| 7.56632 | 1.0 | standard |
| 7.57983 | 0.0455398 | standard |
| 4.37346 | 0.0938333 | standard |
| 4.37494 | 0.0966363 | standard |
| 4.38879 | 0.258763 | standard |
| 4.40242 | 0.182741 | standard |
| 4.48314 | 0.177764 | standard |
| 4.49677 | 0.253118 | standard |
| 4.51065 | 0.0966736 | standard |
| 4.51213 | 0.0938603 | standard |
| 6.83115 | 0.352866 | standard |
| 7.55455 | 0.0597618 | standard |
| 7.55702 | 0.0517283 | standard |
| 7.56631 | 1.00003 | standard |
| 7.57551 | 0.0516623 | standard |
| 7.5782 | 0.0599285 | standard |
| 4.37474 | 0.108168 | standard |
| 4.37578 | 0.11044 | standard |
| 4.38878 | 0.287011 | standard |
| 4.40157 | 0.201818 | standard |
| 4.48404 | 0.196082 | standard |
| 4.49681 | 0.287035 | standard |
| 4.50981 | 0.110443 | standard |
| 4.51086 | 0.10817 | standard |
| 6.83115 | 0.384495 | standard |
| 7.55513 | 0.0703043 | standard |
| 7.55737 | 0.0578419 | standard |
| 7.56632 | 1.0 | standard |
| 7.57527 | 0.0580063 | standard |
| 7.57751 | 0.0701193 | standard |
| 4.37647 | 0.130193 | standard |
| 4.38876 | 0.326103 | standard |
| 4.40089 | 0.214915 | standard |
| 4.48477 | 0.221651 | standard |
| 4.49681 | 0.322313 | standard |
| 4.50904 | 0.126742 | standard |
| 6.83115 | 0.42539 | standard |
| 7.55572 | 0.0822541 | standard |
| 7.56583 | 0.999876 | standard |
| 7.56682 | 1.0 | standard |
| 7.57693 | 0.082281 | standard |
| 4.37779 | 0.158427 | standard |
| 4.38875 | 0.388461 | standard |
| 4.39961 | 0.251259 | standard |
| 4.48598 | 0.25124 | standard |
| 4.49682 | 0.382392 | standard |
| 4.50773 | 0.153091 | standard |
| 6.83115 | 0.483166 | standard |
| 7.55672 | 0.106073 | standard |
| 7.56549 | 1.0005 | standard |
| 7.56716 | 0.999735 | standard |
| 7.57593 | 0.106098 | standard |
| 4.3784 | 0.16995 | standard |
| 4.38879 | 0.413257 | standard |
| 4.39912 | 0.25578 | standard |
| 4.48653 | 0.264765 | standard |
| 4.49681 | 0.413245 | standard |
| 4.50729 | 0.169847 | standard |
| 6.83115 | 0.505768 | standard |
| 7.55711 | 0.117304 | standard |
| 7.56539 | 1.00053 | standard |
| 7.56726 | 1.00075 | standard |
| 7.57563 | 0.118281 | standard |
| 4.37892 | 0.18422 | standard |
| 4.38882 | 0.444277 | standard |
| 4.39861 | 0.282094 | standard |
| 4.48698 | 0.282066 | standard |
| 4.49681 | 0.436906 | standard |
| 4.50677 | 0.184133 | standard |
| 6.83115 | 0.534068 | standard |
| 7.55741 | 0.130261 | standard |
| 7.56529 | 1.00086 | standard |
| 7.56736 | 1.00069 | standard |
| 7.57524 | 0.130633 | standard |
| 4.38136 | 0.248413 | standard |
| 4.38895 | 0.576483 | standard |
| 4.39657 | 0.336856 | standard |
| 4.48907 | 0.323786 | standard |
| 4.49667 | 0.567278 | standard |
| 4.50433 | 0.248285 | standard |
| 6.83115 | 0.636617 | standard |
| 7.55893 | 0.201307 | standard |
| 7.56495 | 0.993664 | standard |
| 7.56774 | 1.00089 | standard |
| 7.57372 | 0.201352 | standard |