1-Benzothiophen-5-amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02483 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Benzothiophen-5-amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | |
|---|---|---|---|---|---|
| 11 | 6.962 | 9.134 | 0 | 0 | 2.162 |
| 12 | 0 | 7.788 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.284 | 5.964 | 0 |
| 14 | 0 | 0 | 0 | 7.57 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.315 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.95269 | 0.509287 | standard |
| 6.95601 | 0.514108 | standard |
| 6.96784 | 0.510577 | standard |
| 6.97128 | 0.505605 | standard |
| 7.27869 | 0.843673 | standard |
| 7.28869 | 0.903953 | standard |
| 7.31371 | 1.00009 | standard |
| 7.31715 | 0.998898 | standard |
| 7.56504 | 0.897434 | standard |
| 7.57504 | 0.840295 | standard |
| 7.78027 | 0.85606 | standard |
| 7.79544 | 0.856044 | standard |
| 6.80707 | 0.165504 | standard |
| 6.85617 | 0.195964 | standard |
| 7.03461 | 0.276633 | standard |
| 7.08355 | 0.359484 | standard |
| 7.19178 | 0.28558 | standard |
| 7.29653 | 0.665268 | standard |
| 7.34041 | 1.0 | standard |
| 7.51361 | 0.609868 | standard |
| 7.68675 | 0.608961 | standard |
| 7.91669 | 0.294625 | standard |
| 6.862 | 0.199145 | standard |
| 6.89519 | 0.225443 | standard |
| 7.01377 | 0.28171 | standard |
| 7.04703 | 0.328425 | standard |
| 7.22624 | 0.335868 | standard |
| 7.32704 | 1.0 | standard |
| 7.52866 | 0.578333 | standard |
| 7.62803 | 0.319185 | standard |
| 7.71877 | 0.51612 | standard |
| 7.87063 | 0.354696 | standard |
| 6.88832 | 0.227838 | standard |
| 6.91334 | 0.251878 | standard |
| 7.00225 | 0.296511 | standard |
| 7.02726 | 0.330038 | standard |
| 7.24197 | 0.386282 | standard |
| 7.31583 | 1.00001 | standard |
| 7.53749 | 0.583558 | standard |
| 7.61197 | 0.363759 | standard |
| 7.73469 | 0.526772 | standard |
| 7.84863 | 0.401083 | standard |
| 6.89691 | 0.227532 | standard |
| 6.91916 | 0.249365 | standard |
| 6.99823 | 0.28818 | standard |
| 7.02048 | 0.316274 | standard |
| 7.24706 | 0.386509 | standard |
| 7.31098 | 1.0 | standard |
| 7.54066 | 0.558786 | standard |
| 7.60682 | 0.365344 | standard |
| 7.7402 | 0.507774 | standard |
| 7.84154 | 0.398796 | standard |
| 6.90363 | 0.221271 | standard |
| 6.92379 | 0.240846 | standard |
| 6.99483 | 0.274193 | standard |
| 7.01499 | 0.29768 | standard |
| 7.25108 | 0.376843 | standard |
| 7.30864 | 1.0 | standard |
| 7.54324 | 0.525892 | standard |
| 7.60276 | 0.357779 | standard |
| 7.74467 | 0.480734 | standard |
| 7.83589 | 0.386939 | standard |
| 6.93352 | 0.406178 | standard |
| 6.94361 | 0.426736 | standard |
| 6.97912 | 0.455182 | standard |
| 6.9892 | 0.471099 | standard |
| 7.26811 | 0.691761 | standard |
| 7.2982 | 0.963639 | standard |
| 7.31017 | 1.00005 | standard |
| 7.32047 | 0.886111 | standard |
| 7.55583 | 0.822629 | standard |
| 7.58564 | 0.676015 | standard |
| 7.76559 | 0.77746 | standard |
| 7.81121 | 0.697794 | standard |
| 6.9432 | 0.472714 | standard |
| 6.94984 | 0.477376 | standard |
| 6.97364 | 0.504985 | standard |
| 6.98028 | 0.514847 | standard |
| 7.27355 | 0.792145 | standard |
| 7.29337 | 0.930648 | standard |
| 7.31202 | 1.00001 | standard |
| 7.31879 | 0.972152 | standard |
| 7.56038 | 0.891787 | standard |
| 7.58019 | 0.782131 | standard |
| 7.77283 | 0.853486 | standard |
| 7.80327 | 0.794297 | standard |
| 6.94799 | 0.489922 | standard |
| 6.95298 | 0.494755 | standard |
| 6.97079 | 0.521394 | standard |
| 6.97577 | 0.516836 | standard |
| 7.27612 | 0.82322 | standard |
| 7.29108 | 0.919075 | standard |
| 7.31288 | 1.00007 | standard |
| 7.31798 | 0.995359 | standard |
| 7.56266 | 0.901265 | standard |
| 7.57762 | 0.816663 | standard |
| 7.7765 | 0.868845 | standard |
| 7.79931 | 0.823146 | standard |
| 6.95083 | 0.493565 | standard |
| 6.95479 | 0.498374 | standard |
| 6.96907 | 0.519733 | standard |
| 6.97303 | 0.515139 | standard |
| 7.2777 | 0.830507 | standard |
| 7.28959 | 0.903689 | standard |
| 7.31345 | 1.00041 | standard |
| 7.31741 | 0.998336 | standard |
| 7.56415 | 0.893699 | standard |
| 7.57603 | 0.825947 | standard |
| 7.77873 | 0.864338 | standard |
| 7.79703 | 0.828279 | standard |
| 6.95269 | 0.509287 | standard |
| 6.95601 | 0.514108 | standard |
| 6.96784 | 0.510577 | standard |
| 6.97128 | 0.505606 | standard |
| 7.27869 | 0.84367 | standard |
| 7.28869 | 0.90395 | standard |
| 7.31371 | 1.00009 | standard |
| 7.31715 | 0.998898 | standard |
| 7.56504 | 0.897431 | standard |
| 7.57504 | 0.840292 | standard |
| 7.78027 | 0.856057 | standard |
| 7.79544 | 0.85604 | standard |
| 6.95406 | 0.506493 | standard |
| 6.95692 | 0.511367 | standard |
| 6.96704 | 0.511371 | standard |
| 6.9699 | 0.506498 | standard |
| 7.27948 | 0.843552 | standard |
| 7.288 | 0.894236 | standard |
| 7.314 | 1.00002 | standard |
| 7.31686 | 0.999327 | standard |
| 7.56573 | 0.889725 | standard |
| 7.57425 | 0.84097 | standard |
| 7.78126 | 0.852198 | standard |
| 7.79435 | 0.852188 | standard |
| 6.95455 | 0.506675 | standard |
| 6.95722 | 0.51148 | standard |
| 6.96674 | 0.511482 | standard |
| 6.96942 | 0.506679 | standard |
| 7.27978 | 0.846009 | standard |
| 7.2877 | 0.893117 | standard |
| 7.31409 | 1.0 | standard |
| 7.31677 | 0.999441 | standard |
| 7.56603 | 0.889272 | standard |
| 7.57395 | 0.84372 | standard |
| 7.78176 | 0.853382 | standard |
| 7.79385 | 0.853374 | standard |
| 6.95504 | 0.506953 | standard |
| 6.95753 | 0.511742 | standard |
| 6.96643 | 0.511745 | standard |
| 6.96892 | 0.506957 | standard |
| 7.27998 | 0.846009 | standard |
| 7.28741 | 0.889926 | standard |
| 7.31419 | 1.00001 | standard |
| 7.31667 | 0.99956 | standard |
| 7.56633 | 0.886627 | standard |
| 7.57376 | 0.843977 | standard |
| 7.78205 | 0.851936 | standard |
| 7.79356 | 0.851929 | standard |
| 6.95582 | 0.512873 | standard |
| 6.95803 | 0.517708 | standard |
| 6.96592 | 0.512456 | standard |
| 6.96825 | 0.507387 | standard |
| 7.28047 | 0.858415 | standard |
| 7.28701 | 0.897642 | standard |
| 7.31427 | 1.00031 | standard |
| 7.31659 | 0.999984 | standard |
| 7.56672 | 0.895081 | standard |
| 7.57326 | 0.856744 | standard |
| 7.78275 | 0.862152 | standard |
| 7.79286 | 0.862147 | standard |
| 6.95611 | 0.507532 | standard |
| 6.95824 | 0.512398 | standard |
| 6.96572 | 0.5124 | standard |
| 6.96785 | 0.507534 | standard |
| 7.28057 | 0.851868 | standard |
| 7.28691 | 0.888736 | standard |
| 7.31437 | 1.00029 | standard |
| 7.31649 | 1.00002 | standard |
| 7.56682 | 0.886472 | standard |
| 7.57316 | 0.850371 | standard |
| 7.78295 | 0.855742 | standard |
| 7.79257 | 0.855738 | standard |
| 6.9564 | 0.501163 | standard |
| 6.95844 | 0.505933 | standard |
| 6.96563 | 0.51206 | standard |
| 6.96755 | 0.507547 | standard |
| 7.28077 | 0.84421 | standard |
| 7.28671 | 0.878757 | standard |
| 7.31447 | 1.00019 | standard |
| 7.31639 | 0.999977 | standard |
| 7.56702 | 0.876766 | standard |
| 7.57296 | 0.842857 | standard |
| 7.78324 | 0.846715 | standard |
| 7.79237 | 0.846712 | standard |
| 6.95778 | 0.517428 | standard |
| 6.95924 | 0.521945 | standard |
| 6.96482 | 0.521946 | standard |
| 6.96628 | 0.517429 | standard |
| 7.28146 | 0.875366 | standard |
| 7.28602 | 0.875658 | standard |
| 7.31464 | 1.00222 | standard |
| 7.31622 | 1.00212 | standard |
| 7.56771 | 0.874518 | standard |
| 7.57227 | 0.874518 | standard |
| 7.78424 | 0.860995 | standard |
| 7.79128 | 0.860993 | standard |