Benzo[b]thiophen-2-yl(morpholino)methanone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.25607 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2 | |
| Note 1 | 22,23,24,25,26,27,28,29 exchange broadened | |
| Note 2 | 20?21 | |
| Note 3 | 18?19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzo[b]thiophen-2-yl(morpholino)methanone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 7.518 | 6.717 | 9.257 | 0.967 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 7.508 | 0.443 | 9.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 7.962 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 8.01 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 3.838 | -14.0 | 0 | 0 | 6.46 | 6.46 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 3.838 | 0 | 0 | 6.46 | 6.46 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | -14.0 | 0 | 0 | 6.46 | 6.46 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | 0 | 0 | 6.46 | 6.46 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | -14.0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | -14.0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.838 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.7 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.83811 | 1.0 | standard |
| 7.49335 | 0.0127049 | standard |
| 7.50525 | 0.0556331 | standard |
| 7.51263 | 0.0656209 | standard |
| 7.51918 | 0.0546696 | standard |
| 7.52245 | 0.0422977 | standard |
| 7.53123 | 0.0136893 | standard |
| 7.70052 | 0.125212 | standard |
| 7.94245 | 0.00228304 | standard |
| 7.94926 | 0.00889038 | standard |
| 7.95462 | 0.0407195 | standard |
| 7.96077 | 0.0194066 | standard |
| 7.96414 | 0.0188202 | standard |
| 7.97042 | 0.0382999 | standard |
| 7.97554 | 0.00850522 | standard |
| 7.98268 | 0.00266313 | standard |
| 7.99005 | 0.002476 | standard |
| 8.00225 | 0.0384341 | standard |
| 8.00945 | 0.0209276 | standard |
| 8.01169 | 0.0207958 | standard |
| 8.0188 | 0.0364291 | standard |
| 3.83811 | 1.0 | standard |
| 7.28736 | 0.0111601 | standard |
| 7.35977 | 0.0406571 | standard |
| 7.43252 | 0.044087 | standard |
| 7.53875 | 0.068039 | standard |
| 7.61154 | 0.111959 | standard |
| 7.69891 | 0.163622 | standard |
| 7.77942 | 0.0409471 | standard |
| 7.86958 | 0.0760103 | standard |
| 7.9098 | 0.079709 | standard |
| 7.98315 | 0.0445261 | standard |
| 8.04197 | 0.0320891 | standard |
| 8.08978 | 0.0366451 | standard |
| 8.15941 | 0.0274311 | standard |
| 3.83811 | 1.0 | standard |
| 7.36235 | 0.0121371 | standard |
| 7.41756 | 0.04948 | standard |
| 7.4654 | 0.0488512 | standard |
| 7.53543 | 0.0675432 | standard |
| 7.58313 | 0.0937986 | standard |
| 7.64314 | 0.0399351 | standard |
| 7.70043 | 0.130599 | standard |
| 7.83457 | 0.0215231 | standard |
| 7.89354 | 0.061108 | standard |
| 7.93842 | 0.0786074 | standard |
| 7.9901 | 0.0473331 | standard |
| 8.05645 | 0.0504005 | standard |
| 8.10605 | 0.0307742 | standard |
| 3.83811 | 1.0 | standard |
| 7.40172 | 0.0125621 | standard |
| 7.44388 | 0.0543196 | standard |
| 7.47949 | 0.0494294 | standard |
| 7.53195 | 0.0654497 | standard |
| 7.56745 | 0.0869207 | standard |
| 7.61259 | 0.0284231 | standard |
| 7.70051 | 0.127266 | standard |
| 7.86334 | 0.0167433 | standard |
| 7.90929 | 0.0564281 | standard |
| 7.95186 | 0.067784 | standard |
| 7.99253 | 0.056449 | standard |
| 8.03503 | 0.0461401 | standard |
| 8.07924 | 0.0339811 | standard |
| 3.83811 | 1.0 | standard |
| 7.41521 | 0.0127071 | standard |
| 7.45226 | 0.056096 | standard |
| 7.4838 | 0.049089 | standard |
| 7.53051 | 0.064218 | standard |
| 7.56195 | 0.084745 | standard |
| 7.60233 | 0.026083 | standard |
| 7.70052 | 0.126663 | standard |
| 7.87355 | 0.0152902 | standard |
| 7.91488 | 0.0533971 | standard |
| 7.95794 | 0.0604841 | standard |
| 7.99238 | 0.0561866 | standard |
| 8.02392 | 0.0420482 | standard |
| 8.07057 | 0.033852 | standard |
| 3.83811 | 1.0 | standard |
| 7.42677 | 0.012754 | standard |
| 7.45887 | 0.0576534 | standard |
| 7.48697 | 0.048688 | standard |
| 7.52923 | 0.062819 | standard |
| 7.55745 | 0.0829295 | standard |
| 7.59391 | 0.024448 | standard |
| 7.70052 | 0.126351 | standard |
| 7.88198 | 0.0142663 | standard |
| 7.91933 | 0.049835 | standard |
| 7.96373 | 0.0557684 | standard |
| 7.99224 | 0.054053 | standard |
| 8.01561 | 0.0413461 | standard |
| 8.03309 | 0.035394 | standard |
| 8.06414 | 0.033261 | standard |
| 3.83811 | 1.0 | standard |
| 7.46451 | 0.0114034 | standard |
| 7.48695 | 0.0642058 | standard |
| 7.49655 | 0.0447664 | standard |
| 7.50469 | 0.0431873 | standard |
| 7.51997 | 0.0491834 | standard |
| 7.52494 | 0.0508823 | standard |
| 7.53598 | 0.0729011 | standard |
| 7.55685 | 0.0162672 | standard |
| 7.70052 | 0.125467 | standard |
| 7.92291 | 0.010606 | standard |
| 7.93946 | 0.040295 | standard |
| 7.94934 | 0.0272796 | standard |
| 7.95784 | 0.0246762 | standard |
| 7.97072 | 0.029452 | standard |
| 7.98695 | 0.0698407 | standard |
| 7.99791 | 0.0339991 | standard |
| 8.01868 | 0.0244662 | standard |
| 8.02393 | 0.0250614 | standard |
| 8.03649 | 0.0332387 | standard |
| 3.83811 | 1.0 | standard |
| 7.47886 | 0.0113082 | standard |
| 7.49593 | 0.0644032 | standard |
| 7.5092 | 0.0434353 | standard |
| 7.5158 | 0.0458712 | standard |
| 7.52802 | 0.0654327 | standard |
| 7.54462 | 0.0140392 | standard |
| 7.70052 | 0.125199 | standard |
| 7.93667 | 0.010112 | standard |
| 7.94687 | 0.0393035 | standard |
| 7.96203 | 0.0229564 | standard |
| 7.96375 | 0.022929 | standard |
| 7.97891 | 0.0386382 | standard |
| 7.99415 | 0.0423817 | standard |
| 8.00085 | 0.0269671 | standard |
| 8.00857 | 0.0226473 | standard |
| 8.01311 | 0.0220728 | standard |
| 8.02076 | 0.0236352 | standard |
| 8.02756 | 0.0341819 | standard |
| 3.83811 | 1.0 | standard |
| 7.48619 | 0.0115721 | standard |
| 7.50104 | 0.0632158 | standard |
| 7.51132 | 0.0479925 | standard |
| 7.51384 | 0.0488853 | standard |
| 7.52274 | 0.0639679 | standard |
| 7.53803 | 0.0134569 | standard |
| 7.70052 | 0.125046 | standard |
| 7.94324 | 0.00989002 | standard |
| 7.95074 | 0.0393971 | standard |
| 7.96267 | 0.027403 | standard |
| 7.97461 | 0.036402 | standard |
| 7.9825 | 0.0111551 | standard |
| 7.99818 | 0.038676 | standard |
| 8.00256 | 0.0262935 | standard |
| 8.01072 | 0.0272283 | standard |
| 8.01872 | 0.0243552 | standard |
| 8.02316 | 0.0349499 | standard |
| 3.83811 | 1.0 | standard |
| 7.49055 | 0.0120592 | standard |
| 7.50379 | 0.0640808 | standard |
| 7.51262 | 0.0574633 | standard |
| 7.5205 | 0.0645973 | standard |
| 7.52363 | 0.0457503 | standard |
| 7.53396 | 0.013454 | standard |
| 7.70052 | 0.125229 | standard |
| 7.94704 | 0.00962056 | standard |
| 7.95303 | 0.0399931 | standard |
| 7.96243 | 0.022617 | standard |
| 7.97212 | 0.0370404 | standard |
| 7.97806 | 0.00914203 | standard |
| 7.98613 | 0.00434525 | standard |
| 8.00067 | 0.0385606 | standard |
| 8.01062 | 0.0267451 | standard |
| 8.01756 | 0.0253958 | standard |
| 8.02059 | 0.0356555 | standard |
| 3.83811 | 1.0 | standard |
| 7.49335 | 0.0127049 | standard |
| 7.50525 | 0.0556332 | standard |
| 7.51263 | 0.0656212 | standard |
| 7.51918 | 0.0546695 | standard |
| 7.52246 | 0.0422985 | standard |
| 7.53123 | 0.0136893 | standard |
| 7.70052 | 0.125212 | standard |
| 7.94249 | 0.00228337 | standard |
| 7.94926 | 0.00889038 | standard |
| 7.95462 | 0.0407195 | standard |
| 7.96077 | 0.0194066 | standard |
| 7.96414 | 0.0188204 | standard |
| 7.97042 | 0.0382999 | standard |
| 7.97554 | 0.00850522 | standard |
| 7.98268 | 0.00266313 | standard |
| 7.99005 | 0.002476 | standard |
| 8.00225 | 0.0384341 | standard |
| 8.00945 | 0.0209275 | standard |
| 8.01169 | 0.0207957 | standard |
| 8.0188 | 0.0364291 | standard |
| 3.83811 | 1.0 | standard |
| 7.49538 | 0.0134769 | standard |
| 7.5049 | 0.0451934 | standard |
| 7.50732 | 0.0461481 | standard |
| 7.51262 | 0.0691361 | standard |
| 7.51727 | 0.046139 | standard |
| 7.51954 | 0.0418262 | standard |
| 7.52164 | 0.0394891 | standard |
| 7.52918 | 0.0140606 | standard |
| 7.70052 | 0.125095 | standard |
| 7.94412 | 0.001823 | standard |
| 7.95087 | 0.00821101 | standard |
| 7.95571 | 0.0412258 | standard |
| 7.9601 | 0.0199931 | standard |
| 7.96483 | 0.0196679 | standard |
| 7.96923 | 0.0391076 | standard |
| 7.97401 | 0.00767845 | standard |
| 7.98091 | 0.00200404 | standard |
| 7.99183 | 0.001851 | standard |
| 8.00345 | 0.0387742 | standard |
| 8.00857 | 0.0202307 | standard |
| 8.01247 | 0.0200773 | standard |
| 8.01761 | 0.0368948 | standard |
| 3.83811 | 1.0 | standard |
| 7.49627 | 0.0138016 | standard |
| 7.50492 | 0.0429002 | standard |
| 7.50791 | 0.0442415 | standard |
| 7.51262 | 0.0701873 | standard |
| 7.51678 | 0.0447901 | standard |
| 7.51945 | 0.0396786 | standard |
| 7.52125 | 0.0384179 | standard |
| 7.52839 | 0.0142364 | standard |
| 7.70052 | 0.125083 | standard |
| 7.94479 | 0.00163613 | standard |
| 7.95141 | 0.00765865 | standard |
| 7.95623 | 0.042439 | standard |
| 7.95981 | 0.0207227 | standard |
| 7.96499 | 0.020344 | standard |
| 7.96873 | 0.0397713 | standard |
| 7.97354 | 0.00732252 | standard |
| 7.98021 | 0.00177904 | standard |
| 7.99253 | 0.001638 | standard |
| 8.00395 | 0.0392914 | standard |
| 8.00831 | 0.0207155 | standard |
| 8.01263 | 0.0204337 | standard |
| 8.01711 | 0.037137 | standard |
| 3.83811 | 1.0 | standard |
| 7.49694 | 0.014284 | standard |
| 7.50491 | 0.042976 | standard |
| 7.50839 | 0.0420247 | standard |
| 7.51267 | 0.0707702 | standard |
| 7.51628 | 0.0432237 | standard |
| 7.51944 | 0.038117 | standard |
| 7.52096 | 0.037876 | standard |
| 7.52771 | 0.014498 | standard |
| 7.70052 | 0.125091 | standard |
| 7.94536 | 0.00147238 | standard |
| 7.95187 | 0.00710013 | standard |
| 7.95663 | 0.0426453 | standard |
| 7.96516 | 0.0211513 | standard |
| 7.96832 | 0.0406655 | standard |
| 7.97294 | 0.00693488 | standard |
| 7.97952 | 0.00159904 | standard |
| 7.99307 | 0.00145925 | standard |
| 8.00434 | 0.039184 | standard |
| 8.00813 | 0.0215048 | standard |
| 8.0129 | 0.0212526 | standard |
| 8.01671 | 0.0375368 | standard |
| 3.83811 | 1.0 | standard |
| 7.49808 | 0.015713 | standard |
| 7.50524 | 0.0418917 | standard |
| 7.5094 | 0.0385032 | standard |
| 7.51267 | 0.0714362 | standard |
| 7.51524 | 0.0407693 | standard |
| 7.51932 | 0.0364605 | standard |
| 7.52047 | 0.0369647 | standard |
| 7.52664 | 0.0149662 | standard |
| 7.70052 | 0.125239 | standard |
| 7.94629 | 0.00121704 | standard |
| 7.95263 | 0.00610761 | standard |
| 7.95722 | 0.0435045 | standard |
| 7.96762 | 0.0417762 | standard |
| 7.9722 | 0.00587309 | standard |
| 7.97856 | 0.00129504 | standard |
| 8.00504 | 0.0393483 | standard |
| 8.01602 | 0.037938 | standard |
| 3.83811 | 1.0 | standard |
| 7.49868 | 0.0158693 | standard |
| 7.50538 | 0.0422181 | standard |
| 7.50986 | 0.0382576 | standard |
| 7.51262 | 0.0715273 | standard |
| 7.51489 | 0.0404209 | standard |
| 7.51923 | 0.0358025 | standard |
| 7.52027 | 0.0363347 | standard |
| 7.52615 | 0.015123 | standard |
| 7.70052 | 0.1252 | standard |
| 7.94669 | 0.00111004 | standard |
| 7.95278 | 0.00545967 | standard |
| 7.95753 | 0.0442674 | standard |
| 7.96732 | 0.0424255 | standard |
| 7.97193 | 0.00533534 | standard |
| 8.00534 | 0.039322 | standard |
| 8.01572 | 0.0391923 | standard |
| 3.83811 | 1.0 | standard |
| 7.49907 | 0.0163391 | standard |
| 7.50555 | 0.0426447 | standard |
| 7.50793 | 0.0224491 | standard |
| 7.51019 | 0.0379175 | standard |
| 7.51268 | 0.0714287 | standard |
| 7.51445 | 0.041907 | standard |
| 7.51914 | 0.0357757 | standard |
| 7.52007 | 0.0362528 | standard |
| 7.52578 | 0.0155383 | standard |
| 7.70052 | 0.125261 | standard |
| 7.95311 | 0.0048666 | standard |
| 7.95771 | 0.0439641 | standard |
| 7.96701 | 0.043575 | standard |
| 7.97177 | 0.00477825 | standard |
| 8.00554 | 0.0395415 | standard |
| 8.01542 | 0.0395165 | standard |
| 3.83811 | 1.0 | standard |
| 7.50106 | 0.018551 | standard |
| 7.50614 | 0.0422357 | standard |
| 7.51208 | 0.0650691 | standard |
| 7.51308 | 0.0677331 | standard |
| 7.51867 | 0.0355994 | standard |
| 7.51923 | 0.0349577 | standard |
| 7.5238 | 0.0163477 | standard |
| 7.70052 | 0.125103 | standard |
| 7.95371 | 0.00249522 | standard |
| 7.95895 | 0.0487081 | standard |
| 7.9659 | 0.0487188 | standard |
| 7.97103 | 0.00257163 | standard |
| 8.00208 | 0.00259269 | standard |
| 8.00675 | 0.0416925 | standard |
| 8.00747 | 0.0388172 | standard |
| 8.01349 | 0.0388092 | standard |
| 8.01421 | 0.0416826 | standard |
| 8.01876 | 0.00263025 | standard |