1-(2-Thienyl)propan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05914 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3 | |
| Note 1 | 16?17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(2-Thienyl)propan-1-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|
| 10 | 1.174 | -14.0 | -14.0 | 7.876 | 7.876 | 0 | 0 | 0 |
| 11 | 0 | 1.174 | -14.0 | 7.876 | 7.876 | 0 | 0 | 0 |
| 12 | 0 | 0 | 1.174 | 7.876 | 7.876 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 3.066 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 3.066 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 7.25 | 5.4 | 4.178 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 7.886 | 1.145 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.969 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.16048 | 0.508162 | standard |
| 1.17361 | 1.00107 | standard |
| 1.18668 | 0.509197 | standard |
| 3.04681 | 0.172505 | standard |
| 3.05994 | 0.501694 | standard |
| 3.07303 | 0.502738 | standard |
| 3.08617 | 0.172515 | standard |
| 7.24181 | 0.178289 | standard |
| 7.24907 | 0.238328 | standard |
| 7.25047 | 0.238304 | standard |
| 7.25773 | 0.178268 | standard |
| 7.88161 | 0.245629 | standard |
| 7.8825 | 0.247875 | standard |
| 7.89034 | 0.242411 | standard |
| 7.89151 | 0.240438 | standard |
| 7.96595 | 0.255075 | standard |
| 7.97177 | 0.25561 | standard |
| 0.970311 | 0.388076 | standard |
| 1.16627 | 1.0 | standard |
| 1.35747 | 0.609394 | standard |
| 2.78281 | 0.209152 | standard |
| 2.79432 | 0.208298 | standard |
| 2.97575 | 0.510552 | standard |
| 3.17343 | 0.42912 | standard |
| 3.36388 | 0.113806 | standard |
| 3.38398 | 0.110291 | standard |
| 7.12065 | 0.156068 | standard |
| 7.22567 | 0.253729 | standard |
| 7.25435 | 0.27624 | standard |
| 7.3576 | 0.297283 | standard |
| 7.83687 | 0.43975 | standard |
| 7.9133 | 0.476335 | standard |
| 7.93953 | 0.472433 | standard |
| 7.9697 | 0.405443 | standard |
| 8.0079 | 0.370112 | standard |
| 1.03883 | 0.420762 | standard |
| 1.16941 | 1.0 | standard |
| 1.29957 | 0.56441 | standard |
| 2.87716 | 0.197335 | standard |
| 3.00574 | 0.49882 | standard |
| 3.13673 | 0.443148 | standard |
| 3.26878 | 0.130599 | standard |
| 7.16568 | 0.156932 | standard |
| 7.23754 | 0.246088 | standard |
| 7.25356 | 0.257856 | standard |
| 7.32434 | 0.242796 | standard |
| 7.8515 | 0.34491 | standard |
| 7.93067 | 0.542184 | standard |
| 7.99724 | 0.293725 | standard |
| 1.07301 | 0.442467 | standard |
| 1.17114 | 1.00001 | standard |
| 1.26923 | 0.548603 | standard |
| 2.92298 | 0.192621 | standard |
| 3.02057 | 0.502756 | standard |
| 3.11873 | 0.457654 | standard |
| 3.21747 | 0.141546 | standard |
| 7.18753 | 0.159147 | standard |
| 7.24193 | 0.243035 | standard |
| 7.25299 | 0.250669 | standard |
| 7.30672 | 0.220952 | standard |
| 7.85948 | 0.309402 | standard |
| 7.93446 | 0.44479 | standard |
| 7.99026 | 0.274398 | standard |
| 1.08433 | 0.450736 | standard |
| 1.17167 | 1.0 | standard |
| 1.25889 | 0.542318 | standard |
| 2.93849 | 0.19078 | standard |
| 3.02546 | 0.50359 | standard |
| 3.1127 | 0.462334 | standard |
| 3.20041 | 0.145461 | standard |
| 7.19474 | 0.160304 | standard |
| 7.24311 | 0.24175 | standard |
| 7.25275 | 0.248096 | standard |
| 7.30068 | 0.213982 | standard |
| 7.86221 | 0.299651 | standard |
| 7.92431 | 0.314776 | standard |
| 7.94087 | 0.348119 | standard |
| 7.98796 | 0.269025 | standard |
| 1.09337 | 0.457997 | standard |
| 1.17203 | 1.00002 | standard |
| 1.2506 | 0.539495 | standard |
| 2.95093 | 0.189288 | standard |
| 3.02931 | 0.504267 | standard |
| 3.10793 | 0.467246 | standard |
| 3.18676 | 0.148483 | standard |
| 7.20037 | 0.161582 | standard |
| 7.24407 | 0.241457 | standard |
| 7.25259 | 0.247162 | standard |
| 7.29583 | 0.209389 | standard |
| 7.86443 | 0.292695 | standard |
| 7.91906 | 0.278528 | standard |
| 7.94451 | 0.31434 | standard |
| 7.98602 | 0.265573 | standard |
| 1.13387 | 0.487766 | standard |
| 1.17323 | 1.00006 | standard |
| 1.21255 | 0.522434 | standard |
| 3.00804 | 0.182462 | standard |
| 3.04731 | 0.504348 | standard |
| 3.0867 | 0.492812 | standard |
| 3.12607 | 0.16148 | standard |
| 7.22549 | 0.171756 | standard |
| 7.24755 | 0.239256 | standard |
| 7.25151 | 0.243263 | standard |
| 7.27326 | 0.187499 | standard |
| 7.87506 | 0.262063 | standard |
| 7.90187 | 0.245753 | standard |
| 7.95701 | 0.263333 | standard |
| 7.97749 | 0.259357 | standard |
| 1.14719 | 0.502627 | standard |
| 1.17347 | 1.0 | standard |
| 1.19966 | 0.510661 | standard |
| 3.02732 | 0.172481 | standard |
| 3.05357 | 0.498761 | standard |
| 3.07982 | 0.502228 | standard |
| 3.10605 | 0.172545 | standard |
| 7.23369 | 0.177393 | standard |
| 7.24841 | 0.238993 | standard |
| 7.25099 | 0.240505 | standard |
| 7.26555 | 0.180672 | standard |
| 7.87879 | 0.251009 | standard |
| 7.89472 | 0.244832 | standard |
| 7.89652 | 0.246899 | standard |
| 7.96102 | 0.254566 | standard |
| 7.96293 | 0.253661 | standard |
| 7.97458 | 0.256433 | standard |
| 1.15383 | 0.507247 | standard |
| 1.17355 | 1.00003 | standard |
| 1.1932 | 0.507642 | standard |
| 3.03704 | 0.172526 | standard |
| 3.05677 | 0.499202 | standard |
| 3.0764 | 0.50425 | standard |
| 3.09613 | 0.172576 | standard |
| 7.23775 | 0.17775 | standard |
| 7.24884 | 0.242722 | standard |
| 7.25061 | 0.242964 | standard |
| 7.26169 | 0.178567 | standard |
| 7.88058 | 0.248381 | standard |
| 7.89242 | 0.244576 | standard |
| 7.89394 | 0.24452 | standard |
| 7.963 | 0.251061 | standard |
| 7.96456 | 0.25255 | standard |
| 7.97319 | 0.255175 | standard |
| 1.1578 | 0.508729 | standard |
| 1.17357 | 1.0 | standard |
| 1.18931 | 0.507693 | standard |
| 3.04294 | 0.172824 | standard |
| 3.05862 | 0.500547 | standard |
| 3.07439 | 0.503995 | standard |
| 3.09013 | 0.172799 | standard |
| 7.24022 | 0.177688 | standard |
| 7.24895 | 0.239158 | standard |
| 7.25059 | 0.239162 | standard |
| 7.25932 | 0.178015 | standard |
| 7.88062 | 0.244171 | standard |
| 7.88174 | 0.246976 | standard |
| 7.89129 | 0.245781 | standard |
| 7.89244 | 0.244793 | standard |
| 7.96425 | 0.250614 | standard |
| 7.96539 | 0.253998 | standard |
| 7.97232 | 0.254535 | standard |
| 1.16048 | 0.50766 | standard |
| 1.17361 | 1.00107 | standard |
| 1.18668 | 0.509152 | standard |
| 3.04681 | 0.172497 | standard |
| 3.05994 | 0.502179 | standard |
| 3.07303 | 0.502909 | standard |
| 3.08617 | 0.172505 | standard |
| 7.24181 | 0.178253 | standard |
| 7.24907 | 0.237826 | standard |
| 7.25047 | 0.238076 | standard |
| 7.25773 | 0.178265 | standard |
| 7.8816 | 0.245349 | standard |
| 7.88249 | 0.247493 | standard |
| 7.89034 | 0.242158 | standard |
| 7.89151 | 0.240004 | standard |
| 7.96596 | 0.254971 | standard |
| 7.97177 | 0.255456 | standard |
| 1.16236 | 0.508083 | standard |
| 1.17361 | 1.00144 | standard |
| 1.18484 | 0.509698 | standard |
| 3.04963 | 0.173322 | standard |
| 3.06082 | 0.504026 | standard |
| 3.07212 | 0.504029 | standard |
| 3.08334 | 0.17328 | standard |
| 7.24299 | 0.178258 | standard |
| 7.24923 | 0.238369 | standard |
| 7.25041 | 0.238463 | standard |
| 7.25664 | 0.178482 | standard |
| 7.88214 | 0.240213 | standard |
| 7.8831 | 0.243001 | standard |
| 7.8898 | 0.243228 | standard |
| 7.89076 | 0.241085 | standard |
| 7.96548 | 0.246513 | standard |
| 7.96645 | 0.251218 | standard |
| 7.97129 | 0.251441 | standard |
| 7.97225 | 0.24629 | standard |
| 1.16308 | 0.508826 | standard |
| 1.17361 | 1.00166 | standard |
| 1.1841 | 0.509242 | standard |
| 3.05072 | 0.173086 | standard |
| 3.06121 | 0.503096 | standard |
| 3.07173 | 0.503764 | standard |
| 3.08225 | 0.173048 | standard |
| 7.24339 | 0.17811 | standard |
| 7.24935 | 0.242823 | standard |
| 7.25029 | 0.242746 | standard |
| 7.25615 | 0.178328 | standard |
| 7.88263 | 0.247465 | standard |
| 7.88325 | 0.249283 | standard |
| 7.88964 | 0.249368 | standard |
| 7.89027 | 0.247601 | standard |
| 7.96652 | 0.256508 | standard |
| 7.97123 | 0.256181 | standard |
| 1.16377 | 0.509238 | standard |
| 1.17361 | 1.00188 | standard |
| 1.18346 | 0.509238 | standard |
| 3.05171 | 0.173134 | standard |
| 3.06151 | 0.503201 | standard |
| 3.07138 | 0.502196 | standard |
| 3.08126 | 0.173017 | standard |
| 7.24378 | 0.178001 | standard |
| 7.24927 | 0.236543 | standard |
| 7.25037 | 0.236845 | standard |
| 7.25575 | 0.178245 | standard |
| 7.88267 | 0.240106 | standard |
| 7.88354 | 0.24243 | standard |
| 7.88936 | 0.242432 | standard |
| 7.89023 | 0.240182 | standard |
| 7.96663 | 0.257243 | standard |
| 7.97095 | 0.2504 | standard |
| 7.97181 | 0.244752 | standard |
| 1.16486 | 0.509751 | standard |
| 1.17361 | 1.00236 | standard |
| 1.18237 | 0.509752 | standard |
| 3.05335 | 0.173672 | standard |
| 3.06209 | 0.504713 | standard |
| 3.07083 | 0.504294 | standard |
| 3.07957 | 0.173255 | standard |
| 7.24448 | 0.177942 | standard |
| 7.24936 | 0.238552 | standard |
| 7.25028 | 0.238631 | standard |
| 7.25516 | 0.177603 | standard |
| 7.88316 | 0.243502 | standard |
| 7.88384 | 0.24565 | standard |
| 7.88905 | 0.24528 | standard |
| 7.88973 | 0.243205 | standard |
| 7.96625 | 0.247456 | standard |
| 7.9669 | 0.252517 | standard |
| 7.97074 | 0.252937 | standard |
| 7.9714 | 0.247999 | standard |
| 1.16531 | 0.509488 | standard |
| 1.17361 | 1.00262 | standard |
| 1.18189 | 0.510917 | standard |
| 3.05399 | 0.173215 | standard |
| 3.0623 | 0.503814 | standard |
| 3.0706 | 0.505496 | standard |
| 3.07888 | 0.173275 | standard |
| 7.24477 | 0.178134 | standard |
| 7.24936 | 0.240798 | standard |
| 7.25018 | 0.240771 | standard |
| 7.25486 | 0.17832 | standard |
| 7.88338 | 0.24595 | standard |
| 7.88393 | 0.247944 | standard |
| 7.88896 | 0.247744 | standard |
| 7.88952 | 0.246085 | standard |
| 7.967 | 0.255857 | standard |
| 7.97065 | 0.255875 | standard |
| 1.16573 | 0.510831 | standard |
| 1.17361 | 1.00289 | standard |
| 1.1815 | 0.511182 | standard |
| 3.05464 | 0.173843 | standard |
| 3.0625 | 0.504125 | standard |
| 3.0704 | 0.505606 | standard |
| 3.07824 | 0.173904 | standard |
| 7.24507 | 0.178582 | standard |
| 7.24947 | 0.243767 | standard |
| 7.25017 | 0.243931 | standard |
| 7.25457 | 0.178651 | standard |
| 7.8834 | 0.240674 | standard |
| 7.88409 | 0.243186 | standard |
| 7.88889 | 0.252202 | standard |
| 7.96645 | 0.245499 | standard |
| 7.96713 | 0.250575 | standard |
| 7.97067 | 0.259155 | standard |
| 1.16754 | 0.510678 | standard |
| 1.17361 | 1.00476 | standard |
| 1.17969 | 0.510858 | standard |
| 3.05737 | 0.173656 | standard |
| 3.0634 | 0.504569 | standard |
| 3.06944 | 0.505 | standard |
| 3.07551 | 0.173583 | standard |
| 7.24616 | 0.179443 | standard |
| 7.24947 | 0.237092 | standard |
| 7.25017 | 0.237209 | standard |
| 7.25348 | 0.179623 | standard |
| 7.88415 | 0.243962 | standard |
| 7.88461 | 0.245642 | standard |
| 7.88828 | 0.246489 | standard |
| 7.88874 | 0.244458 | standard |
| 7.96739 | 0.265901 | standard |
| 7.97018 | 0.254023 | standard |
| 7.9706 | 0.249376 | standard |