2H-chromene-3-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03205 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H9NOS/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-5H,6H2,(H2,11,13) | |
| Note 1 | 16?17 | |
| Note 2 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2H-chromene-3-carbothioamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.346 | 8.29 | 8.29 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.064 | 0 | 8.29 | 0 | 0 | 0 |
| 16 | 0 | 0 | 6.953 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.338 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.308 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 5.112 | -14.0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 5.112 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.11225 | 1.0 | standard |
| 6.94562 | 0.243923 | standard |
| 6.9594 | 0.261157 | standard |
| 7.05026 | 0.117363 | standard |
| 7.06407 | 0.249956 | standard |
| 7.07792 | 0.142088 | standard |
| 7.30755 | 0.503048 | standard |
| 7.33113 | 0.349268 | standard |
| 7.34552 | 0.402045 | standard |
| 7.36005 | 0.122932 | standard |
| 5.11225 | 1.0 | standard |
| 6.79212 | 0.0831253 | standard |
| 6.86179 | 0.105062 | standard |
| 7.02821 | 0.357256 | standard |
| 7.22486 | 0.520558 | standard |
| 7.30564 | 0.771932 | standard |
| 7.43991 | 0.16068 | standard |
| 7.60575 | 0.0445931 | standard |
| 5.11225 | 1.0 | standard |
| 6.8663 | 0.150265 | standard |
| 6.91236 | 0.104003 | standard |
| 7.016 | 0.331111 | standard |
| 7.08393 | 0.0860731 | standard |
| 7.16135 | 0.272514 | standard |
| 7.24827 | 0.329274 | standard |
| 7.30465 | 0.729407 | standard |
| 7.4127 | 0.160274 | standard |
| 7.50785 | 0.0622802 | standard |
| 5.11225 | 1.0 | standard |
| 6.89281 | 0.177904 | standard |
| 6.9495 | 0.108116 | standard |
| 6.998 | 0.299009 | standard |
| 7.04618 | 0.201059 | standard |
| 7.14537 | 0.238558 | standard |
| 7.2642 | 0.292303 | standard |
| 7.30493 | 0.757688 | standard |
| 7.3592 | 0.246873 | standard |
| 7.39693 | 0.186422 | standard |
| 7.46328 | 0.077318 | standard |
| 5.11225 | 1.0 | standard |
| 6.9005 | 0.187642 | standard |
| 6.96267 | 0.124025 | standard |
| 6.99333 | 0.29771 | standard |
| 7.04992 | 0.205279 | standard |
| 7.13881 | 0.227149 | standard |
| 7.27093 | 0.286225 | standard |
| 7.3053 | 0.786608 | standard |
| 7.35687 | 0.261202 | standard |
| 7.38989 | 0.198509 | standard |
| 7.44903 | 0.0828691 | standard |
| 5.11225 | 1.0 | standard |
| 6.9064 | 0.195263 | standard |
| 6.98945 | 0.305762 | standard |
| 7.05256 | 0.210897 | standard |
| 7.13305 | 0.217346 | standard |
| 7.27702 | 0.284796 | standard |
| 7.30604 | 0.815875 | standard |
| 7.35509 | 0.269582 | standard |
| 7.38419 | 0.209049 | standard |
| 7.43779 | 0.0876332 | standard |
| 5.11225 | 1.0 | standard |
| 6.93078 | 0.224366 | standard |
| 6.97231 | 0.27569 | standard |
| 7.02017 | 0.0995349 | standard |
| 7.06135 | 0.237381 | standard |
| 7.10251 | 0.170595 | standard |
| 7.30763 | 0.713947 | standard |
| 7.31761 | 0.415174 | standard |
| 7.34868 | 0.297064 | standard |
| 7.35947 | 0.265646 | standard |
| 7.38976 | 0.10959 | standard |
| 5.11225 | 1.0 | standard |
| 6.93829 | 0.234805 | standard |
| 6.96596 | 0.269111 | standard |
| 7.03554 | 0.107443 | standard |
| 7.06306 | 0.24415 | standard |
| 7.09057 | 0.156358 | standard |
| 7.30758 | 0.524256 | standard |
| 7.3242 | 0.349441 | standard |
| 7.34759 | 0.333163 | standard |
| 7.35137 | 0.317843 | standard |
| 7.37466 | 0.116657 | standard |
| 5.11225 | 1.0 | standard |
| 6.942 | 0.238846 | standard |
| 6.96275 | 0.264187 | standard |
| 7.04298 | 0.112106 | standard |
| 7.06365 | 0.244128 | standard |
| 7.08432 | 0.149053 | standard |
| 7.30755 | 0.508814 | standard |
| 7.32721 | 0.384635 | standard |
| 7.3474 | 0.435682 | standard |
| 7.36728 | 0.119978 | standard |
| 5.11225 | 1.0 | standard |
| 6.94418 | 0.241571 | standard |
| 6.96073 | 0.261475 | standard |
| 7.04739 | 0.115226 | standard |
| 7.06395 | 0.244686 | standard |
| 7.0805 | 0.144883 | standard |
| 7.30755 | 0.504766 | standard |
| 7.32966 | 0.409153 | standard |
| 7.34624 | 0.484834 | standard |
| 7.36293 | 0.121767 | standard |
| 5.11225 | 1.0 | standard |
| 6.94562 | 0.243923 | standard |
| 6.9594 | 0.261157 | standard |
| 7.05026 | 0.117363 | standard |
| 7.06407 | 0.249954 | standard |
| 7.07792 | 0.142089 | standard |
| 7.30755 | 0.503048 | standard |
| 7.33113 | 0.34927 | standard |
| 7.34552 | 0.402048 | standard |
| 7.36005 | 0.122932 | standard |
| 5.11225 | 1.0 | standard |
| 6.94661 | 0.246048 | standard |
| 6.95843 | 0.260647 | standard |
| 7.05234 | 0.118938 | standard |
| 7.06414 | 0.251863 | standard |
| 7.07604 | 0.14011 | standard |
| 7.30755 | 0.50212 | standard |
| 7.33183 | 0.301207 | standard |
| 7.34383 | 0.311268 | standard |
| 7.34601 | 0.316771 | standard |
| 7.35802 | 0.123846 | standard |
| 5.11225 | 1.0 | standard |
| 6.94701 | 0.248319 | standard |
| 6.95811 | 0.258763 | standard |
| 7.05314 | 0.119525 | standard |
| 7.06424 | 0.25244 | standard |
| 7.07525 | 0.139392 | standard |
| 7.30755 | 0.501835 | standard |
| 7.33219 | 0.290364 | standard |
| 7.33494 | 0.190574 | standard |
| 7.34335 | 0.293904 | standard |
| 7.34603 | 0.298132 | standard |
| 7.35723 | 0.125798 | standard |
| 5.11225 | 1.0 | standard |
| 6.9474 | 0.250389 | standard |
| 6.95771 | 0.256889 | standard |
| 7.05388 | 0.119939 | standard |
| 7.06424 | 0.252786 | standard |
| 7.07455 | 0.138746 | standard |
| 7.30755 | 0.501607 | standard |
| 7.33257 | 0.283598 | standard |
| 7.33571 | 0.177546 | standard |
| 7.34291 | 0.282175 | standard |
| 7.34607 | 0.287202 | standard |
| 7.35644 | 0.126092 | standard |
| 5.11225 | 1.0 | standard |
| 6.948 | 0.250741 | standard |
| 6.95722 | 0.256519 | standard |
| 7.05512 | 0.121146 | standard |
| 7.06424 | 0.253116 | standard |
| 7.07346 | 0.137597 | standard |
| 7.30755 | 0.501246 | standard |
| 7.33305 | 0.274985 | standard |
| 7.33688 | 0.165138 | standard |
| 7.34228 | 0.271205 | standard |
| 7.34611 | 0.274253 | standard |
| 7.35525 | 0.126397 | standard |
| 5.11225 | 1.0 | standard |
| 6.9482 | 0.250906 | standard |
| 6.95692 | 0.256379 | standard |
| 7.05562 | 0.121503 | standard |
| 7.06432 | 0.252801 | standard |
| 7.07297 | 0.137204 | standard |
| 7.30755 | 0.501107 | standard |
| 7.33334 | 0.27258 | standard |
| 7.33739 | 0.163258 | standard |
| 7.34202 | 0.268707 | standard |
| 7.34606 | 0.270309 | standard |
| 7.35475 | 0.126487 | standard |
| 5.11225 | 1.0 | standard |
| 6.94844 | 0.250432 | standard |
| 6.95672 | 0.256251 | standard |
| 7.05601 | 0.12181 | standard |
| 7.06434 | 0.253252 | standard |
| 7.07257 | 0.136773 | standard |
| 7.30755 | 0.500993 | standard |
| 7.33354 | 0.270565 | standard |
| 7.3378 | 0.16263 | standard |
| 7.34177 | 0.268189 | standard |
| 7.34602 | 0.268126 | standard |
| 7.35436 | 0.126486 | standard |
| 5.11225 | 1.0 | standard |
| 6.94938 | 0.253573 | standard |
| 6.95583 | 0.253575 | standard |
| 7.058 | 0.126321 | standard |
| 7.06434 | 0.253583 | standard |
| 7.07069 | 0.132045 | standard |
| 7.30755 | 0.500621 | standard |
| 7.33443 | 0.260927 | standard |
| 7.3407 | 0.300488 | standard |
| 7.34603 | 0.260129 | standard |
| 7.35237 | 0.129407 | standard |