5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.17808 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11) | |
| Note 1 | 17,18 missing (Saturated?) | |
| Note 2 | 15?!6 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione | 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 | |
|---|---|---|---|---|---|
| 14 | 7.026 | 5.608 | 4.014 | 0 | 0 |
| 15 | 0 | 7.367 | 1.429 | 0 | 0 |
| 16 | 0 | 0 | 7.094 | 0 | 0 |
| 17 | 0 | 0 | 0 | 4.9 | 14.01 |
| 18 | 0 | 0 | 0 | 0 | 4.903 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.90148 | 1.0 | standard |
| 7.01806 | 0.125062 | standard |
| 7.02487 | 0.17974 | standard |
| 7.02703 | 0.167772 | standard |
| 7.03396 | 0.154295 | standard |
| 7.09047 | 0.199291 | standard |
| 7.09216 | 0.20765 | standard |
| 7.09697 | 0.178414 | standard |
| 7.09866 | 0.168261 | standard |
| 7.36146 | 0.178602 | standard |
| 7.3633 | 0.182003 | standard |
| 7.37071 | 0.175289 | standard |
| 7.37255 | 0.17173 | standard |
| 4.90148 | 1.0 | standard |
| 6.88189 | 0.0521331 | standard |
| 6.98246 | 0.196823 | standard |
| 7.09665 | 0.649237 | standard |
| 7.29455 | 0.240939 | standard |
| 7.35679 | 0.163229 | standard |
| 7.40433 | 0.134253 | standard |
| 7.46813 | 0.096747 | standard |
| 4.90148 | 1.0 | standard |
| 6.9329 | 0.063201 | standard |
| 7.00014 | 0.19674 | standard |
| 7.08475 | 0.536442 | standard |
| 7.31601 | 0.208483 | standard |
| 7.3502 | 0.172191 | standard |
| 7.3962 | 0.137869 | standard |
| 7.43067 | 0.11467 | standard |
| 4.90148 | 1.0 | standard |
| 6.95779 | 0.0722562 | standard |
| 7.00839 | 0.195042 | standard |
| 7.07028 | 0.478353 | standard |
| 7.32789 | 0.198124 | standard |
| 7.34985 | 0.178559 | standard |
| 7.39104 | 0.144375 | standard |
| 7.41314 | 0.127171 | standard |
| 4.90148 | 1.0 | standard |
| 6.96596 | 0.0761271 | standard |
| 7.01105 | 0.194365 | standard |
| 7.06852 | 0.466633 | standard |
| 7.08713 | 0.346588 | standard |
| 7.33199 | 0.195506 | standard |
| 7.35036 | 0.180566 | standard |
| 7.38908 | 0.147337 | standard |
| 7.40753 | 0.13193 | standard |
| 4.90148 | 1.0 | standard |
| 6.9724 | 0.079623 | standard |
| 7.01303 | 0.193414 | standard |
| 7.06752 | 0.409862 | standard |
| 7.08756 | 0.318559 | standard |
| 7.33528 | 0.193691 | standard |
| 7.35099 | 0.182079 | standard |
| 7.38736 | 0.15098 | standard |
| 7.40311 | 0.136361 | standard |
| 4.90148 | 1.0 | standard |
| 7.00053 | 0.101273 | standard |
| 7.02104 | 0.186857 | standard |
| 7.04794 | 0.196553 | standard |
| 7.08326 | 0.221235 | standard |
| 7.08908 | 0.241576 | standard |
| 7.10207 | 0.155147 | standard |
| 7.108 | 0.133173 | standard |
| 7.35089 | 0.187835 | standard |
| 7.35677 | 0.186246 | standard |
| 7.37819 | 0.16515 | standard |
| 7.38406 | 0.158933 | standard |
| 4.90148 | 1.0 | standard |
| 7.00949 | 0.111508 | standard |
| 7.02317 | 0.183411 | standard |
| 7.02704 | 0.163092 | standard |
| 7.04118 | 0.173548 | standard |
| 7.08668 | 0.208948 | standard |
| 7.0904 | 0.221092 | standard |
| 7.09947 | 0.165229 | standard |
| 7.1032 | 0.14982 | standard |
| 7.35615 | 0.182723 | standard |
| 7.35984 | 0.185433 | standard |
| 7.37454 | 0.169932 | standard |
| 7.37824 | 0.165765 | standard |
| 4.90143 | 1.00039 | standard |
| 7.01382 | 0.117473 | standard |
| 7.02409 | 0.182138 | standard |
| 7.02706 | 0.166582 | standard |
| 7.03772 | 0.163505 | standard |
| 7.08856 | 0.20409 | standard |
| 7.09128 | 0.214027 | standard |
| 7.09818 | 0.171334 | standard |
| 7.10091 | 0.15836 | standard |
| 7.35893 | 0.184293 | standard |
| 7.36142 | 0.187477 | standard |
| 7.37265 | 0.172645 | standard |
| 7.37533 | 0.168918 | standard |
| 4.90143 | 1.00061 | standard |
| 7.01638 | 0.121292 | standard |
| 7.02464 | 0.181745 | standard |
| 7.027 | 0.169379 | standard |
| 7.03544 | 0.158212 | standard |
| 7.08976 | 0.201353 | standard |
| 7.09182 | 0.210275 | standard |
| 7.09748 | 0.175575 | standard |
| 7.09955 | 0.1644 | standard |
| 7.36048 | 0.18246 | standard |
| 7.36251 | 0.185581 | standard |
| 7.37159 | 0.17508 | standard |
| 7.37363 | 0.171732 | standard |
| 4.90148 | 1.0 | standard |
| 7.01806 | 0.125061 | standard |
| 7.02487 | 0.179741 | standard |
| 7.02703 | 0.167774 | standard |
| 7.03396 | 0.154295 | standard |
| 7.09047 | 0.199293 | standard |
| 7.09216 | 0.207651 | standard |
| 7.09697 | 0.178415 | standard |
| 7.09866 | 0.168262 | standard |
| 7.36146 | 0.178603 | standard |
| 7.3633 | 0.182004 | standard |
| 7.37071 | 0.17529 | standard |
| 7.37255 | 0.171731 | standard |
| 4.90148 | 1.0 | standard |
| 7.01924 | 0.127847 | standard |
| 7.02517 | 0.182873 | standard |
| 7.02683 | 0.172146 | standard |
| 7.03287 | 0.151303 | standard |
| 7.09098 | 0.195869 | standard |
| 7.09251 | 0.204786 | standard |
| 7.09653 | 0.18003 | standard |
| 7.09807 | 0.169456 | standard |
| 7.36237 | 0.182628 | standard |
| 7.36368 | 0.185437 | standard |
| 7.37019 | 0.178307 | standard |
| 7.37169 | 0.17506 | standard |
| 4.90148 | 1.0 | standard |
| 7.01974 | 0.128695 | standard |
| 7.02525 | 0.181488 | standard |
| 7.02688 | 0.171153 | standard |
| 7.03248 | 0.150599 | standard |
| 7.0913 | 0.197884 | standard |
| 7.0926 | 0.20605 | standard |
| 7.09645 | 0.182479 | standard |
| 7.09776 | 0.172911 | standard |
| 7.36263 | 0.181367 | standard |
| 7.36392 | 0.184296 | standard |
| 7.37 | 0.180736 | standard |
| 7.37129 | 0.177738 | standard |
| 4.90148 | 1.0 | standard |
| 7.02013 | 0.129692 | standard |
| 7.02523 | 0.180618 | standard |
| 7.02681 | 0.170625 | standard |
| 7.03208 | 0.149856 | standard |
| 7.09146 | 0.196348 | standard |
| 7.09272 | 0.204555 | standard |
| 7.09633 | 0.182507 | standard |
| 7.09761 | 0.172924 | standard |
| 7.3629 | 0.180744 | standard |
| 7.36414 | 0.183846 | standard |
| 7.36978 | 0.180523 | standard |
| 7.37102 | 0.177354 | standard |
| 4.90148 | 1.0 | standard |
| 7.02082 | 0.131934 | standard |
| 7.0254 | 0.180709 | standard |
| 7.02684 | 0.170182 | standard |
| 7.03149 | 0.147891 | standard |
| 7.09182 | 0.195745 | standard |
| 7.09294 | 0.204114 | standard |
| 7.09612 | 0.184552 | standard |
| 7.09725 | 0.174928 | standard |
| 7.36336 | 0.179569 | standard |
| 7.36446 | 0.182725 | standard |
| 7.36945 | 0.182726 | standard |
| 7.37056 | 0.179569 | standard |
| 4.90148 | 1.0 | standard |
| 7.02112 | 0.132844 | standard |
| 7.0254 | 0.181053 | standard |
| 7.02675 | 0.17093 | standard |
| 7.03119 | 0.147517 | standard |
| 7.09192 | 0.196196 | standard |
| 7.09294 | 0.204089 | standard |
| 7.09602 | 0.18535 | standard |
| 7.09705 | 0.176335 | standard |
| 7.36355 | 0.180583 | standard |
| 7.36456 | 0.183612 | standard |
| 7.36935 | 0.183613 | standard |
| 7.37036 | 0.180583 | standard |
| 4.90148 | 1.0 | standard |
| 7.02132 | 0.132879 | standard |
| 7.0255 | 0.181484 | standard |
| 7.02676 | 0.17225 | standard |
| 7.0309 | 0.147772 | standard |
| 7.09195 | 0.19197 | standard |
| 7.09308 | 0.201227 | standard |
| 7.09592 | 0.187772 | standard |
| 7.09685 | 0.178887 | standard |
| 7.36375 | 0.182264 | standard |
| 7.36466 | 0.185148 | standard |
| 7.36925 | 0.185148 | standard |
| 7.37016 | 0.182264 | standard |
| 4.89062 | 0.0120464 | standard |
| 4.90143 | 1.00335 | standard |
| 4.91235 | 0.0119522 | standard |
| 7.0225 | 0.139658 | standard |
| 7.02568 | 0.188565 | standard |
| 7.0266 | 0.181002 | standard |
| 7.02991 | 0.150512 | standard |
| 7.09263 | 0.200915 | standard |
| 7.09339 | 0.209575 | standard |
| 7.09559 | 0.195415 | standard |
| 7.09635 | 0.185905 | standard |
| 7.36448 | 0.187198 | standard |
| 7.36522 | 0.190298 | standard |
| 7.3687 | 0.190299 | standard |
| 7.36944 | 0.187198 | standard |