N-(2-methoxyphenyl)thiourea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02580 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10N2OS/c1-11-7-5-3-2-4-6(7)10-8(9)12/h2-5H,1H3,(H3,9,10,12) | |
| Note 1 | 16,18?17,19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(2-methoxyphenyl)thiourea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|
| 13 | 3.871 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.871 | -14.0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.871 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.071 | 8.654 | 8.244 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.415 | 0 | 8.244 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.297 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.172 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.87143 | 1.0 | standard |
| 7.05701 | 0.0781521 | standard |
| 7.07103 | 0.161638 | standard |
| 7.08512 | 0.0946074 | standard |
| 7.16492 | 0.160084 | standard |
| 7.1787 | 0.178571 | standard |
| 7.28994 | 0.17917 | standard |
| 7.30367 | 0.159331 | standard |
| 7.40168 | 0.0942329 | standard |
| 7.41579 | 0.162516 | standard |
| 7.42984 | 0.0784741 | standard |
| 3.87143 | 1.0 | standard |
| 6.80849 | 0.0203571 | standard |
| 6.87395 | 0.0171561 | standard |
| 7.11071 | 0.119848 | standard |
| 7.23588 | 0.526998 | standard |
| 7.41968 | 0.0882221 | standard |
| 7.59742 | 0.0187701 | standard |
| 7.65941 | 0.0199431 | standard |
| 7.67835 | 0.0202421 | standard |
| 3.87143 | 1.0 | standard |
| 6.90673 | 0.031767 | standard |
| 7.03513 | 0.0928774 | standard |
| 7.10502 | 0.118627 | standard |
| 7.17097 | 0.198235 | standard |
| 7.21857 | 0.31928 | standard |
| 7.2517 | 0.305505 | standard |
| 7.31505 | 0.180573 | standard |
| 7.36388 | 0.109786 | standard |
| 7.44804 | 0.0905664 | standard |
| 7.57877 | 0.0318801 | standard |
| 3.87143 | 1.0 | standard |
| 6.95115 | 0.040648 | standard |
| 7.05077 | 0.125693 | standard |
| 7.11603 | 0.128059 | standard |
| 7.15183 | 0.171784 | standard |
| 7.21124 | 0.254032 | standard |
| 7.25829 | 0.247195 | standard |
| 7.3359 | 0.180666 | standard |
| 7.4353 | 0.125187 | standard |
| 7.53483 | 0.0414414 | standard |
| 3.87143 | 1.0 | standard |
| 6.96558 | 0.0443643 | standard |
| 7.05518 | 0.135605 | standard |
| 7.12227 | 0.141408 | standard |
| 7.14487 | 0.173285 | standard |
| 7.20828 | 0.239693 | standard |
| 7.26105 | 0.236708 | standard |
| 7.34378 | 0.225359 | standard |
| 7.43108 | 0.13577 | standard |
| 7.5206 | 0.045005 | standard |
| 3.87143 | 1.0 | standard |
| 6.97702 | 0.0475214 | standard |
| 7.05832 | 0.14263 | standard |
| 7.13827 | 0.189868 | standard |
| 7.20559 | 0.229933 | standard |
| 7.26354 | 0.229438 | standard |
| 7.34489 | 0.244474 | standard |
| 7.4281 | 0.142615 | standard |
| 7.50933 | 0.0482144 | standard |
| 3.87143 | 1.0 | standard |
| 7.02638 | 0.0638227 | standard |
| 7.06811 | 0.159467 | standard |
| 7.11002 | 0.116636 | standard |
| 7.14978 | 0.143817 | standard |
| 7.19081 | 0.1976 | standard |
| 7.27795 | 0.199269 | standard |
| 7.31895 | 0.14028 | standard |
| 7.37668 | 0.113495 | standard |
| 7.41856 | 0.159396 | standard |
| 7.46032 | 0.0644043 | standard |
| 3.87143 | 1.0 | standard |
| 7.04194 | 0.0706784 | standard |
| 7.06994 | 0.161701 | standard |
| 7.09801 | 0.105315 | standard |
| 7.15753 | 0.151939 | standard |
| 7.18495 | 0.18838 | standard |
| 7.28375 | 0.189876 | standard |
| 7.31116 | 0.150319 | standard |
| 7.38879 | 0.104104 | standard |
| 7.41682 | 0.162205 | standard |
| 7.4448 | 0.0712704 | standard |
| 3.87143 | 1.0 | standard |
| 7.04952 | 0.0741593 | standard |
| 7.0706 | 0.162295 | standard |
| 7.09166 | 0.0999537 | standard |
| 7.1613 | 0.15585 | standard |
| 7.18187 | 0.183525 | standard |
| 7.28677 | 0.184557 | standard |
| 7.30739 | 0.154662 | standard |
| 7.39513 | 0.0992378 | standard |
| 7.41622 | 0.161732 | standard |
| 7.43727 | 0.0746612 | standard |
| 3.87143 | 1.0 | standard |
| 7.05403 | 0.0765272 | standard |
| 7.07088 | 0.161909 | standard |
| 7.08774 | 0.0969628 | standard |
| 7.16348 | 0.158294 | standard |
| 7.17999 | 0.180538 | standard |
| 7.28865 | 0.181316 | standard |
| 7.30516 | 0.157461 | standard |
| 7.39905 | 0.0963445 | standard |
| 7.41591 | 0.161866 | standard |
| 7.43281 | 0.0769012 | standard |
| 3.87143 | 1.0 | standard |
| 7.05701 | 0.0781521 | standard |
| 7.07103 | 0.161638 | standard |
| 7.08511 | 0.0946082 | standard |
| 7.16492 | 0.160084 | standard |
| 7.1787 | 0.178571 | standard |
| 7.28994 | 0.179171 | standard |
| 7.30367 | 0.159331 | standard |
| 7.40168 | 0.0942329 | standard |
| 7.41579 | 0.162517 | standard |
| 7.42984 | 0.0784741 | standard |
| 3.87143 | 1.0 | standard |
| 7.05909 | 0.0791811 | standard |
| 7.07118 | 0.161742 | standard |
| 7.08318 | 0.0933969 | standard |
| 7.16601 | 0.161693 | standard |
| 7.17771 | 0.176904 | standard |
| 7.29088 | 0.177839 | standard |
| 7.30266 | 0.160537 | standard |
| 7.40366 | 0.0930249 | standard |
| 7.41566 | 0.16146 | standard |
| 7.42775 | 0.0797871 | standard |
| 3.87143 | 1.0 | standard |
| 7.05998 | 0.0806291 | standard |
| 7.07118 | 0.160202 | standard |
| 7.08249 | 0.0921079 | standard |
| 7.16641 | 0.162454 | standard |
| 7.17741 | 0.176027 | standard |
| 7.29128 | 0.17695 | standard |
| 7.30219 | 0.1616 | standard |
| 7.40436 | 0.0914469 | standard |
| 7.41564 | 0.16166 | standard |
| 7.42686 | 0.0808701 | standard |
| 3.87143 | 1.0 | standard |
| 7.06068 | 0.0809321 | standard |
| 7.07123 | 0.162492 | standard |
| 7.08179 | 0.0913959 | standard |
| 7.1667 | 0.162859 | standard |
| 7.17701 | 0.175586 | standard |
| 7.29158 | 0.176093 | standard |
| 7.30189 | 0.16233 | standard |
| 7.40505 | 0.0911009 | standard |
| 7.41561 | 0.162504 | standard |
| 7.42617 | 0.0811681 | standard |
| 3.87143 | 1.0 | standard |
| 7.06187 | 0.082014 | standard |
| 7.07125 | 0.161989 | standard |
| 7.0806 | 0.090484 | standard |
| 7.1673 | 0.163493 | standard |
| 7.17652 | 0.174806 | standard |
| 7.29207 | 0.175257 | standard |
| 7.30129 | 0.163024 | standard |
| 7.40624 | 0.090238 | standard |
| 7.41556 | 0.163438 | standard |
| 7.42498 | 0.082213 | standard |
| 3.87143 | 1.0 | standard |
| 7.06236 | 0.0822 | standard |
| 7.07128 | 0.16314 | standard |
| 7.08021 | 0.0899059 | standard |
| 7.1676 | 0.163838 | standard |
| 7.17622 | 0.174558 | standard |
| 7.29237 | 0.174985 | standard |
| 7.301 | 0.163393 | standard |
| 7.40664 | 0.0896629 | standard |
| 7.41556 | 0.163147 | standard |
| 7.42448 | 0.082402 | standard |
| 3.87143 | 1.0 | standard |
| 7.06286 | 0.0824241 | standard |
| 7.07128 | 0.16261 | standard |
| 7.07971 | 0.0897439 | standard |
| 7.16779 | 0.165492 | standard |
| 7.17602 | 0.172902 | standard |
| 7.29257 | 0.174697 | standard |
| 7.3008 | 0.163682 | standard |
| 7.40713 | 0.088801 | standard |
| 7.41556 | 0.162638 | standard |
| 7.42399 | 0.0833061 | standard |
| 3.87143 | 1.0 | standard |
| 7.06484 | 0.085002 | standard |
| 7.07133 | 0.162406 | standard |
| 7.07783 | 0.08755 | standard |
| 7.16879 | 0.167355 | standard |
| 7.17513 | 0.170925 | standard |
| 7.29346 | 0.171648 | standard |
| 7.29981 | 0.166622 | standard |
| 7.40902 | 0.086877 | standard |
| 7.41551 | 0.162965 | standard |
| 7.422 | 0.085073 | standard |