Ethyl 3-(1,3-thiazol-2-yl)benzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02450 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3 | |
| Note 1 | 20,21 very weak (saturated?) | |
| Note 2 | 25?26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl 3-(1,3-thiazol-2-yl)benzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1.412 | -14.0 | -14.0 | 7.408 | 7.408 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 1.412 | -14.0 | 7.408 | 7.408 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 1.412 | 7.408 | 7.408 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 4.44 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 4.44 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.672 | 7.884 | 7.884 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 8.149 | 1.366 | 0 | 0 | 1.571 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.19 | 0 | 0 | 1.571 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.923 | 3.78 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.675 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.537 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.39964 | 0.511597 | standard |
| 1.41196 | 1.00086 | standard |
| 1.42432 | 0.511524 | standard |
| 4.42198 | 0.175305 | standard |
| 4.43429 | 0.504158 | standard |
| 4.44665 | 0.503985 | standard |
| 4.45895 | 0.175302 | standard |
| 7.65913 | 0.169463 | standard |
| 7.67198 | 0.657169 | standard |
| 7.67785 | 0.393633 | standard |
| 7.6853 | 0.199632 | standard |
| 7.91965 | 0.357149 | standard |
| 7.92594 | 0.341584 | standard |
| 8.14246 | 0.227297 | standard |
| 8.15558 | 0.214321 | standard |
| 8.18356 | 0.225292 | standard |
| 8.19668 | 0.216208 | standard |
| 8.53756 | 0.423416 | standard |
| 1.22222 | 0.439802 | standard |
| 1.40652 | 1.0 | standard |
| 1.5907 | 0.563546 | standard |
| 4.17217 | 0.201379 | standard |
| 4.35521 | 0.509785 | standard |
| 4.53967 | 0.455097 | standard |
| 4.72538 | 0.14126 | standard |
| 7.44546 | 0.0948874 | standard |
| 7.62064 | 0.402553 | standard |
| 7.712 | 0.5837 | standard |
| 7.82666 | 0.447065 | standard |
| 7.88342 | 0.568535 | standard |
| 7.97936 | 0.329281 | standard |
| 8.09149 | 0.629897 | standard |
| 8.2623 | 0.239956 | standard |
| 8.30062 | 0.249403 | standard |
| 8.53939 | 0.452189 | standard |
| 1.28632 | 0.464888 | standard |
| 1.40952 | 1.0 | standard |
| 1.53269 | 0.543869 | standard |
| 4.2594 | 0.192864 | standard |
| 4.38233 | 0.50982 | standard |
| 4.5055 | 0.473434 | standard |
| 4.62894 | 0.152722 | standard |
| 7.5266 | 0.114486 | standard |
| 7.64444 | 0.463943 | standard |
| 7.70194 | 0.507928 | standard |
| 7.78426 | 0.306969 | standard |
| 7.89536 | 0.454389 | standard |
| 7.95781 | 0.30018 | standard |
| 8.11256 | 0.491003 | standard |
| 8.25403 | 0.259674 | standard |
| 8.53825 | 0.433602 | standard |
| 1.31816 | 0.477736 | standard |
| 1.41061 | 1.0 | standard |
| 1.50304 | 0.536852 | standard |
| 4.30389 | 0.188949 | standard |
| 4.39622 | 0.508861 | standard |
| 4.48868 | 0.483985 | standard |
| 4.58122 | 0.158793 | standard |
| 7.56541 | 0.127468 | standard |
| 7.65601 | 0.476564 | standard |
| 7.69582 | 0.468123 | standard |
| 7.76005 | 0.267975 | standard |
| 7.90151 | 0.420765 | standard |
| 7.9483 | 0.305571 | standard |
| 8.10385 | 0.312652 | standard |
| 8.12425 | 0.369214 | standard |
| 8.14792 | 0.322099 | standard |
| 8.20361 | 0.232926 | standard |
| 8.22249 | 0.253309 | standard |
| 8.24163 | 0.226864 | standard |
| 8.53792 | 0.428545 | standard |
| 1.3287 | 0.484578 | standard |
| 1.41089 | 1.00001 | standard |
| 1.49305 | 0.529413 | standard |
| 4.31881 | 0.187677 | standard |
| 4.40098 | 0.501748 | standard |
| 4.48314 | 0.488753 | standard |
| 4.56538 | 0.160691 | standard |
| 7.57807 | 0.131895 | standard |
| 7.6605 | 0.480433 | standard |
| 7.69362 | 0.45741 | standard |
| 7.75143 | 0.256062 | standard |
| 7.90368 | 0.41023 | standard |
| 7.94526 | 0.308177 | standard |
| 8.10816 | 0.295857 | standard |
| 8.12484 | 0.314202 | standard |
| 8.15221 | 0.309792 | standard |
| 8.19637 | 0.23275 | standard |
| 8.21563 | 0.231749 | standard |
| 8.23621 | 0.219866 | standard |
| 8.53781 | 0.426493 | standard |
| 1.33712 | 0.485901 | standard |
| 1.41111 | 1.0 | standard |
| 1.48508 | 0.52983 | standard |
| 4.3308 | 0.186238 | standard |
| 4.40472 | 0.507497 | standard |
| 4.47873 | 0.491507 | standard |
| 4.55274 | 0.162045 | standard |
| 7.58806 | 0.135923 | standard |
| 7.66321 | 0.48631 | standard |
| 7.69183 | 0.451987 | standard |
| 7.74435 | 0.248078 | standard |
| 7.90546 | 0.40391 | standard |
| 7.94291 | 0.31165 | standard |
| 8.11184 | 0.284455 | standard |
| 8.12546 | 0.279787 | standard |
| 8.14131 | 0.274888 | standard |
| 8.15564 | 0.305293 | standard |
| 8.19079 | 0.237605 | standard |
| 8.20591 | 0.208778 | standard |
| 8.23167 | 0.216659 | standard |
| 8.53777 | 0.426497 | standard |
| 1.37477 | 0.510333 | standard |
| 1.41177 | 1.00005 | standard |
| 1.44878 | 0.515963 | standard |
| 4.38521 | 0.175722 | standard |
| 4.42225 | 0.499471 | standard |
| 4.45928 | 0.507293 | standard |
| 4.49627 | 0.176077 | standard |
| 7.63156 | 0.156066 | standard |
| 7.66961 | 0.514871 | standard |
| 7.6837 | 0.424417 | standard |
| 7.71015 | 0.214297 | standard |
| 7.91374 | 0.374978 | standard |
| 7.93252 | 0.328507 | standard |
| 8.12979 | 0.245027 | standard |
| 8.17051 | 0.427605 | standard |
| 8.21052 | 0.21166 | standard |
| 8.5376 | 0.425123 | standard |
| 1.38723 | 0.512403 | standard |
| 1.41191 | 1.0 | standard |
| 1.43659 | 0.512403 | standard |
| 4.40355 | 0.175489 | standard |
| 4.42822 | 0.50083 | standard |
| 4.45291 | 0.504812 | standard |
| 4.47758 | 0.175545 | standard |
| 7.64552 | 0.162971 | standard |
| 7.67056 | 0.546501 | standard |
| 7.68082 | 0.41173 | standard |
| 7.69788 | 0.204923 | standard |
| 7.9167 | 0.365724 | standard |
| 7.92918 | 0.334697 | standard |
| 8.13605 | 0.234244 | standard |
| 8.16247 | 0.230494 | standard |
| 8.1666 | 0.197131 | standard |
| 8.17723 | 0.25053 | standard |
| 8.2035 | 0.212191 | standard |
| 8.53756 | 0.422393 | standard |
| 1.39345 | 0.510501 | standard |
| 1.41196 | 1.00038 | standard |
| 1.43044 | 0.511075 | standard |
| 4.41271 | 0.174946 | standard |
| 4.43125 | 0.503543 | standard |
| 4.44975 | 0.503365 | standard |
| 4.46827 | 0.175157 | standard |
| 7.65235 | 0.166296 | standard |
| 7.67112 | 0.583889 | standard |
| 7.67939 | 0.40236 | standard |
| 7.69164 | 0.201066 | standard |
| 7.91817 | 0.361254 | standard |
| 7.92751 | 0.337987 | standard |
| 8.13919 | 0.230026 | standard |
| 8.15891 | 0.217096 | standard |
| 8.18042 | 0.232558 | standard |
| 8.20003 | 0.213724 | standard |
| 8.53756 | 0.420918 | standard |
| 1.39714 | 0.511027 | standard |
| 1.41196 | 1.0006 | standard |
| 1.42678 | 0.511026 | standard |
| 4.41826 | 0.174916 | standard |
| 4.43306 | 0.504016 | standard |
| 4.44788 | 0.503701 | standard |
| 4.46272 | 0.175174 | standard |
| 7.65641 | 0.168312 | standard |
| 7.67161 | 0.623443 | standard |
| 7.67853 | 0.39638 | standard |
| 7.68788 | 0.199786 | standard |
| 7.91906 | 0.359007 | standard |
| 7.92653 | 0.340371 | standard |
| 8.14112 | 0.228004 | standard |
| 8.15699 | 0.216139 | standard |
| 8.18226 | 0.229437 | standard |
| 8.19801 | 0.214997 | standard |
| 8.53756 | 0.421094 | standard |
| 1.39964 | 0.511915 | standard |
| 1.41196 | 1.00086 | standard |
| 1.42432 | 0.510586 | standard |
| 4.42198 | 0.175386 | standard |
| 4.43429 | 0.50438 | standard |
| 4.44665 | 0.502009 | standard |
| 4.45895 | 0.175353 | standard |
| 7.65913 | 0.169351 | standard |
| 7.67198 | 0.656736 | standard |
| 7.67785 | 0.393375 | standard |
| 7.6853 | 0.199501 | standard |
| 7.91965 | 0.356914 | standard |
| 7.92594 | 0.341359 | standard |
| 8.14246 | 0.227149 | standard |
| 8.15558 | 0.21418 | standard |
| 8.18356 | 0.225145 | standard |
| 8.19668 | 0.216067 | standard |
| 8.53756 | 0.423139 | standard |
| 1.4014 | 0.511951 | standard |
| 1.41197 | 1.00065 | standard |
| 1.42254 | 0.511506 | standard |
| 4.42456 | 0.175176 | standard |
| 4.43514 | 0.503995 | standard |
| 4.44574 | 0.504195 | standard |
| 4.45632 | 0.175375 | standard |
| 7.66106 | 0.170492 | standard |
| 7.67217 | 0.673106 | standard |
| 7.67747 | 0.388813 | standard |
| 7.68352 | 0.200134 | standard |
| 7.92014 | 0.35666 | standard |
| 7.92545 | 0.343342 | standard |
| 8.14334 | 0.225688 | standard |
| 8.15464 | 0.214839 | standard |
| 8.18452 | 0.225971 | standard |
| 8.19568 | 0.216461 | standard |
| 8.53756 | 0.42046 | standard |
| 1.4021 | 0.510892 | standard |
| 1.41201 | 1.0 | standard |
| 1.42185 | 0.510642 | standard |
| 4.42565 | 0.174894 | standard |
| 4.43551 | 0.503733 | standard |
| 4.44536 | 0.503117 | standard |
| 4.45523 | 0.17509 | standard |
| 7.66185 | 0.17045 | standard |
| 7.67232 | 0.674523 | standard |
| 7.67728 | 0.387741 | standard |
| 7.68282 | 0.199983 | standard |
| 7.92034 | 0.355912 | standard |
| 7.92525 | 0.343516 | standard |
| 8.14375 | 0.225089 | standard |
| 8.15424 | 0.216348 | standard |
| 8.18485 | 0.224553 | standard |
| 8.19529 | 0.214691 | standard |
| 8.53756 | 0.42267 | standard |
| 1.40272 | 0.509973 | standard |
| 1.41201 | 1.0 | standard |
| 1.42123 | 0.511171 | standard |
| 4.42654 | 0.174808 | standard |
| 4.43581 | 0.503668 | standard |
| 4.44506 | 0.502409 | standard |
| 4.45434 | 0.175027 | standard |
| 7.66245 | 0.17353 | standard |
| 7.67241 | 0.679428 | standard |
| 7.67718 | 0.380183 | standard |
| 7.68213 | 0.198126 | standard |
| 7.92044 | 0.3487 | standard |
| 7.92516 | 0.3487 | standard |
| 8.14411 | 0.224945 | standard |
| 8.15395 | 0.215266 | standard |
| 8.18514 | 0.221001 | standard |
| 8.19501 | 0.219232 | standard |
| 8.53756 | 0.420511 | standard |
| 1.40378 | 0.51103 | standard |
| 1.41201 | 1.0 | standard |
| 1.42024 | 0.51103 | standard |
| 4.42808 | 0.175095 | standard |
| 4.4363 | 0.503676 | standard |
| 4.44453 | 0.503675 | standard |
| 4.45276 | 0.175095 | standard |
| 7.66363 | 0.176709 | standard |
| 7.67256 | 0.659943 | standard |
| 7.67689 | 0.379745 | standard |
| 7.68103 | 0.197411 | standard |
| 7.92073 | 0.34937 | standard |
| 7.92486 | 0.34937 | standard |
| 8.14458 | 0.219886 | standard |
| 8.15335 | 0.218652 | standard |
| 8.1857 | 0.218668 | standard |
| 8.19447 | 0.219908 | standard |
| 8.53756 | 0.422795 | standard |
| 1.40418 | 0.51087 | standard |
| 1.41201 | 1.0 | standard |
| 1.41976 | 0.51038 | standard |
| 4.42877 | 0.175171 | standard |
| 4.43653 | 0.502714 | standard |
| 4.44433 | 0.503652 | standard |
| 4.45211 | 0.174759 | standard |
| 7.66403 | 0.176353 | standard |
| 7.67261 | 0.644939 | standard |
| 7.67679 | 0.378799 | standard |
| 7.68064 | 0.198259 | standard |
| 7.92083 | 0.349144 | standard |
| 7.92476 | 0.349144 | standard |
| 8.1449 | 0.220594 | standard |
| 8.15309 | 0.220664 | standard |
| 8.18595 | 0.220639 | standard |
| 8.19421 | 0.218576 | standard |
| 8.53756 | 0.419318 | standard |
| 1.40458 | 0.510875 | standard |
| 1.41201 | 1.0 | standard |
| 1.41937 | 0.510316 | standard |
| 4.42936 | 0.175225 | standard |
| 4.43671 | 0.50299 | standard |
| 4.44413 | 0.503606 | standard |
| 4.45157 | 0.175007 | standard |
| 7.66453 | 0.17639 | standard |
| 7.67266 | 0.625587 | standard |
| 7.6767 | 0.378458 | standard |
| 7.68024 | 0.199681 | standard |
| 7.92093 | 0.349128 | standard |
| 7.92467 | 0.349129 | standard |
| 8.1451 | 0.221544 | standard |
| 8.15291 | 0.219089 | standard |
| 8.18614 | 0.219101 | standard |
| 8.19395 | 0.221546 | standard |
| 8.53756 | 0.420542 | standard |
| 1.40626 | 0.511726 | standard |
| 1.41201 | 1.0 | standard |
| 1.41766 | 0.512423 | standard |
| 4.43189 | 0.174792 | standard |
| 4.43759 | 0.504948 | standard |
| 4.44324 | 0.504678 | standard |
| 4.44899 | 0.175324 | standard |
| 7.66631 | 0.175664 | standard |
| 7.67262 | 0.485109 | standard |
| 7.67313 | 0.490136 | standard |
| 7.67632 | 0.381036 | standard |
| 7.67832 | 0.21803 | standard |
| 7.92132 | 0.349966 | standard |
| 7.92417 | 0.349966 | standard |
| 8.14598 | 0.218473 | standard |
| 8.15201 | 0.221495 | standard |
| 8.18705 | 0.218426 | standard |
| 8.19308 | 0.221386 | standard |
| 8.53756 | 0.424589 | standard |