Ethyl 3-thiopheneacetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03297 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3 | |
| Note 1 | 17?18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl 3-thiopheneacetate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 1.247 | -14.0 | -14.0 | 7.352 | 7.352 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 1.247 | -14.0 | 7.352 | 7.352 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 1.247 | 7.352 | 7.352 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 4.18 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 4.18 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.082 | 5.315 | 0 | 0 | 1.466 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.446 | 0 | 0 | 2.848 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.767 | -14.0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.767 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.283 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.2343 | 0.510806 | standard |
| 1.24657 | 1.0 | standard |
| 1.25878 | 0.510496 | standard |
| 3.76659 | 0.653782 | standard |
| 4.16201 | 0.175066 | standard |
| 4.17429 | 0.503315 | standard |
| 4.18656 | 0.502652 | standard |
| 4.19878 | 0.175128 | standard |
| 7.07792 | 0.165746 | standard |
| 7.08601 | 0.16729 | standard |
| 7.28304 | 0.222575 | standard |
| 7.44455 | 0.151705 | standard |
| 7.44776 | 0.151071 | standard |
| 1.05817 | 0.43673 | standard |
| 1.24103 | 1.0 | standard |
| 1.42376 | 0.564183 | standard |
| 3.76677 | 0.707644 | standard |
| 3.91165 | 0.274552 | standard |
| 4.09585 | 0.524403 | standard |
| 4.27895 | 0.459877 | standard |
| 4.46318 | 0.14377 | standard |
| 7.14949 | 0.268594 | standard |
| 7.29877 | 0.372302 | standard |
| 1.12182 | 0.463137 | standard |
| 1.24405 | 1.0 | standard |
| 1.36627 | 0.545089 | standard |
| 3.76661 | 0.676375 | standard |
| 4.00072 | 0.206654 | standard |
| 4.12278 | 0.515371 | standard |
| 4.24503 | 0.475217 | standard |
| 4.36753 | 0.154423 | standard |
| 7.04525 | 0.152683 | standard |
| 7.12212 | 0.214391 | standard |
| 7.29088 | 0.280346 | standard |
| 7.38873 | 0.214757 | standard |
| 1.15339 | 0.477439 | standard |
| 1.24513 | 1.00001 | standard |
| 1.33692 | 0.53678 | standard |
| 3.7666 | 0.666759 | standard |
| 4.0449 | 0.194644 | standard |
| 4.13657 | 0.513073 | standard |
| 4.22834 | 0.485763 | standard |
| 4.32011 | 0.15962 | standard |
| 7.05293 | 0.153247 | standard |
| 7.11155 | 0.197928 | standard |
| 7.28852 | 0.253974 | standard |
| 7.40367 | 0.179081 | standard |
| 7.43535 | 0.166159 | standard |
| 1.16388 | 0.483234 | standard |
| 1.24544 | 1.00001 | standard |
| 1.32701 | 0.532293 | standard |
| 3.7666 | 0.663597 | standard |
| 4.05968 | 0.191529 | standard |
| 4.14122 | 0.509595 | standard |
| 4.22279 | 0.488971 | standard |
| 4.30441 | 0.161406 | standard |
| 7.05576 | 0.15397 | standard |
| 7.1082 | 0.192979 | standard |
| 7.28769 | 0.246914 | standard |
| 7.40837 | 0.169993 | standard |
| 7.43693 | 0.163249 | standard |
| 1.17224 | 0.485317 | standard |
| 1.24566 | 1.0 | standard |
| 1.31908 | 0.53018 | standard |
| 3.76659 | 0.661608 | standard |
| 4.07162 | 0.189533 | standard |
| 4.14498 | 0.508541 | standard |
| 4.21843 | 0.492295 | standard |
| 4.29188 | 0.162881 | standard |
| 7.05824 | 0.154581 | standard |
| 7.10559 | 0.189657 | standard |
| 7.28716 | 0.242231 | standard |
| 7.4121 | 0.16365 | standard |
| 7.43798 | 0.161317 | standard |
| 1.2096 | 0.507976 | standard |
| 1.24633 | 1.00005 | standard |
| 1.28306 | 0.514515 | standard |
| 3.76659 | 0.656477 | standard |
| 4.12564 | 0.175694 | standard |
| 4.16239 | 0.502079 | standard |
| 4.19908 | 0.505667 | standard |
| 4.23585 | 0.175531 | standard |
| 7.06997 | 0.159154 | standard |
| 7.09396 | 0.176362 | standard |
| 7.28444 | 0.227133 | standard |
| 7.42925 | 0.14262 | standard |
| 7.44192 | 0.155593 | standard |
| 7.45076 | 0.152896 | standard |
| 1.22199 | 0.511312 | standard |
| 1.24647 | 1.0 | standard |
| 1.27095 | 0.513293 | standard |
| 3.76659 | 0.655935 | standard |
| 4.14378 | 0.176133 | standard |
| 4.16825 | 0.503925 | standard |
| 4.19274 | 0.507937 | standard |
| 4.21722 | 0.176128 | standard |
| 7.07387 | 0.161836 | standard |
| 7.08994 | 0.172751 | standard |
| 7.28368 | 0.224353 | standard |
| 7.43515 | 0.138206 | standard |
| 7.4431 | 0.154398 | standard |
| 7.44925 | 0.152336 | standard |
| 1.22813 | 0.511181 | standard |
| 1.24652 | 1.00038 | standard |
| 1.2649 | 0.511181 | standard |
| 3.76659 | 0.653782 | standard |
| 4.15295 | 0.175255 | standard |
| 4.17128 | 0.50375 | standard |
| 4.18964 | 0.50337 | standard |
| 4.208 | 0.175386 | standard |
| 7.07598 | 0.162581 | standard |
| 7.08792 | 0.17133 | standard |
| 7.2834 | 0.222644 | standard |
| 7.43793 | 0.134938 | standard |
| 7.4439 | 0.153381 | standard |
| 7.44843 | 0.152044 | standard |
| 1.23182 | 0.511595 | standard |
| 1.24652 | 1.0006 | standard |
| 1.26124 | 0.511161 | standard |
| 3.76659 | 0.653984 | standard |
| 4.1584 | 0.1751 | standard |
| 4.1731 | 0.504177 | standard |
| 4.18777 | 0.504179 | standard |
| 4.20245 | 0.175409 | standard |
| 7.07718 | 0.162732 | standard |
| 7.08678 | 0.169712 | standard |
| 7.28333 | 0.22264 | standard |
| 7.44444 | 0.153615 | standard |
| 7.44789 | 0.152615 | standard |
| 1.2343 | 0.510805 | standard |
| 1.24657 | 1.0 | standard |
| 1.25878 | 0.510704 | standard |
| 3.76659 | 0.653989 | standard |
| 4.16201 | 0.17507 | standard |
| 4.17429 | 0.503327 | standard |
| 4.18656 | 0.503492 | standard |
| 4.19878 | 0.175142 | standard |
| 7.07792 | 0.165799 | standard |
| 7.08601 | 0.167344 | standard |
| 7.28304 | 0.222647 | standard |
| 7.44455 | 0.151754 | standard |
| 7.44776 | 0.15112 | standard |
| 1.23606 | 0.511166 | standard |
| 1.24657 | 1.0 | standard |
| 1.25705 | 0.510803 | standard |
| 3.76659 | 0.653042 | standard |
| 4.16469 | 0.175104 | standard |
| 4.17516 | 0.503461 | standard |
| 4.18565 | 0.503722 | standard |
| 4.19616 | 0.175234 | standard |
| 7.07852 | 0.164897 | standard |
| 7.08549 | 0.167416 | standard |
| 7.28303 | 0.221941 | standard |
| 7.44482 | 0.151942 | standard |
| 7.44755 | 0.151541 | standard |
| 1.23675 | 0.511141 | standard |
| 1.24657 | 1.0 | standard |
| 1.25635 | 0.510718 | standard |
| 3.76659 | 0.653085 | standard |
| 4.16573 | 0.175293 | standard |
| 4.17551 | 0.503197 | standard |
| 4.18529 | 0.503166 | standard |
| 4.19512 | 0.174959 | standard |
| 7.07875 | 0.165436 | standard |
| 7.08524 | 0.165439 | standard |
| 7.28301 | 0.222804 | standard |
| 7.44496 | 0.152408 | standard |
| 7.44735 | 0.152606 | standard |
| 1.23737 | 0.51155 | standard |
| 1.24657 | 1.0 | standard |
| 1.25576 | 0.51155 | standard |
| 3.76659 | 0.653967 | standard |
| 4.16662 | 0.175593 | standard |
| 4.17581 | 0.504059 | standard |
| 4.18499 | 0.504054 | standard |
| 4.19418 | 0.17559 | standard |
| 7.079 | 0.165564 | standard |
| 7.085 | 0.165567 | standard |
| 7.28302 | 0.221649 | standard |
| 7.44504 | 0.152365 | standard |
| 7.4473 | 0.153004 | standard |
| 1.23841 | 0.510302 | standard |
| 1.24657 | 1.0 | standard |
| 1.25472 | 0.510732 | standard |
| 3.76659 | 0.652971 | standard |
| 4.16816 | 0.17495 | standard |
| 4.17633 | 0.503108 | standard |
| 4.18446 | 0.504028 | standard |
| 4.19264 | 0.17496 | standard |
| 7.07936 | 0.164999 | standard |
| 7.08472 | 0.167075 | standard |
| 7.28295 | 0.221234 | standard |
| 7.44523 | 0.153612 | standard |
| 7.44709 | 0.15361 | standard |
| 1.23884 | 0.511202 | standard |
| 1.24657 | 1.0 | standard |
| 1.2543 | 0.51117 | standard |
| 3.76659 | 0.65301 | standard |
| 4.1688 | 0.175245 | standard |
| 4.17653 | 0.503748 | standard |
| 4.18427 | 0.503692 | standard |
| 4.19199 | 0.175242 | standard |
| 7.07949 | 0.165102 | standard |
| 7.08459 | 0.167286 | standard |
| 7.28295 | 0.222738 | standard |
| 7.4451 | 0.151017 | standard |
| 7.44722 | 0.151016 | standard |
| 1.23923 | 0.511234 | standard |
| 1.24657 | 1.0 | standard |
| 1.2539 | 0.511234 | standard |
| 3.76659 | 0.652988 | standard |
| 4.1694 | 0.175268 | standard |
| 4.17673 | 0.503761 | standard |
| 4.18407 | 0.503759 | standard |
| 4.1914 | 0.175266 | standard |
| 7.07962 | 0.165636 | standard |
| 7.08446 | 0.16792 | standard |
| 7.28295 | 0.220631 | standard |
| 7.44524 | 0.151704 | standard |
| 7.44708 | 0.151703 | standard |
| 1.24092 | 0.51079 | standard |
| 1.24657 | 1.0 | standard |
| 1.25222 | 0.511203 | standard |
| 3.76659 | 0.652888 | standard |
| 4.17188 | 0.175232 | standard |
| 4.17752 | 0.503694 | standard |
| 4.18319 | 0.502576 | standard |
| 4.18882 | 0.17529 | standard |
| 7.08013 | 0.166964 | standard |
| 7.08387 | 0.163961 | standard |
| 7.28295 | 0.222379 | standard |
| 7.44547 | 0.152901 | standard |
| 7.44685 | 0.152901 | standard |