N,N-dimethyl-N'-phenylthiourea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04517 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H12N2S/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N,N-dimethyl-N'-phenylthiourea | 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 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 3.243 | 7.2 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.243 | 7.2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.243 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 3.243 | 7.2 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.243 | 7.2 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.243 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 5.457 | 6.81 | 6.81 | 1.5 | 1.5 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.669 | 1.5 | 6.55 | 0.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.669 | 0.5 | 6.55 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.884 | 1.5 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.884 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.34376 | 1.0 | standard |
| 7.23466 | 0.473426 | standard |
| 7.24531 | 0.527351 | standard |
| 7.32104 | 0.113084 | standard |
| 7.33501 | 0.241846 | standard |
| 7.3489 | 0.203083 | standard |
| 7.41504 | 0.307502 | standard |
| 7.42588 | 0.347842 | standard |
| 7.42838 | 0.293916 | standard |
| 7.43961 | 0.193866 | standard |
| 3.34376 | 0.828755 | standard |
| 7.29949 | 0.748845 | standard |
| 7.35686 | 1.0 | standard |
| 7.7332 | 0.0132051 | standard |
| 3.34376 | 1.0 | standard |
| 7.18604 | 0.189804 | standard |
| 7.28517 | 0.635284 | standard |
| 7.37152 | 0.888244 | standard |
| 7.62097 | 0.024398 | standard |
| 3.34376 | 1.0 | standard |
| 7.20355 | 0.221425 | standard |
| 7.27282 | 0.494624 | standard |
| 7.37836 | 0.828761 | standard |
| 7.44178 | 0.243031 | standard |
| 7.50755 | 0.0699163 | standard |
| 7.54763 | 0.0324351 | standard |
| 7.56568 | 0.0334133 | standard |
| 3.34376 | 1.0 | standard |
| 7.20804 | 0.236153 | standard |
| 7.26949 | 0.476997 | standard |
| 7.37987 | 0.793006 | standard |
| 7.43824 | 0.272692 | standard |
| 7.49565 | 0.0757801 | standard |
| 7.54782 | 0.0383152 | standard |
| 3.34376 | 1.0 | standard |
| 7.20955 | 0.257214 | standard |
| 7.26667 | 0.474559 | standard |
| 7.30797 | 0.164509 | standard |
| 7.38079 | 0.744526 | standard |
| 7.43487 | 0.292796 | standard |
| 7.48792 | 0.0808812 | standard |
| 7.53369 | 0.043125 | standard |
| 3.34376 | 1.0 | standard |
| 7.22359 | 0.399303 | standard |
| 7.25398 | 0.530558 | standard |
| 7.28705 | 0.0825558 | standard |
| 7.32875 | 0.135057 | standard |
| 7.33421 | 0.130491 | standard |
| 7.36658 | 0.307515 | standard |
| 7.39785 | 0.402498 | standard |
| 7.42773 | 0.375067 | standard |
| 7.46251 | 0.100632 | standard |
| 3.34376 | 1.0 | standard |
| 7.22905 | 0.431839 | standard |
| 7.24981 | 0.535256 | standard |
| 7.30453 | 0.0866995 | standard |
| 7.33234 | 0.171112 | standard |
| 7.35915 | 0.255682 | standard |
| 7.40537 | 0.353072 | standard |
| 7.42675 | 0.363305 | standard |
| 7.45276 | 0.132508 | standard |
| 3.34376 | 1.0 | standard |
| 7.23188 | 0.450708 | standard |
| 7.24768 | 0.531918 | standard |
| 7.31292 | 0.0966818 | standard |
| 7.33383 | 0.203743 | standard |
| 7.35435 | 0.230483 | standard |
| 7.40996 | 0.331108 | standard |
| 7.42611 | 0.352589 | standard |
| 7.44643 | 0.160853 | standard |
| 3.34376 | 1.0 | standard |
| 7.23355 | 0.465882 | standard |
| 7.24626 | 0.531617 | standard |
| 7.31785 | 0.106909 | standard |
| 7.33459 | 0.226916 | standard |
| 7.35116 | 0.214302 | standard |
| 7.41293 | 0.315965 | standard |
| 7.42596 | 0.349734 | standard |
| 7.4423 | 0.181364 | standard |
| 3.34376 | 1.0 | standard |
| 7.23466 | 0.473428 | standard |
| 7.24531 | 0.527354 | standard |
| 7.32104 | 0.113083 | standard |
| 7.33501 | 0.241847 | standard |
| 7.3489 | 0.203084 | standard |
| 7.41504 | 0.307504 | standard |
| 7.42588 | 0.347845 | standard |
| 7.42838 | 0.293919 | standard |
| 7.43961 | 0.193867 | standard |
| 3.34376 | 1.0 | standard |
| 7.23543 | 0.478692 | standard |
| 7.24458 | 0.52743 | standard |
| 7.3233 | 0.117878 | standard |
| 7.33526 | 0.253776 | standard |
| 7.34724 | 0.195245 | standard |
| 7.41661 | 0.302667 | standard |
| 7.42588 | 0.347302 | standard |
| 7.42817 | 0.301768 | standard |
| 7.43774 | 0.204924 | standard |
| 3.34376 | 1.0 | standard |
| 7.23577 | 0.482468 | standard |
| 7.2443 | 0.526806 | standard |
| 7.32419 | 0.119821 | standard |
| 7.33533 | 0.260091 | standard |
| 7.34655 | 0.192081 | standard |
| 7.41722 | 0.298888 | standard |
| 7.4259 | 0.347037 | standard |
| 7.42809 | 0.303581 | standard |
| 7.43692 | 0.209252 | standard |
| 3.34376 | 1.0 | standard |
| 7.23603 | 0.482386 | standard |
| 7.24406 | 0.526278 | standard |
| 7.32498 | 0.121547 | standard |
| 7.33545 | 0.265624 | standard |
| 7.34593 | 0.189581 | standard |
| 7.41778 | 0.299699 | standard |
| 7.42592 | 0.345889 | standard |
| 7.42795 | 0.306149 | standard |
| 7.43627 | 0.212168 | standard |
| 3.34376 | 1.0 | standard |
| 7.2365 | 0.488412 | standard |
| 7.24362 | 0.526567 | standard |
| 7.32627 | 0.124503 | standard |
| 7.3356 | 0.270047 | standard |
| 7.34491 | 0.184828 | standard |
| 7.41871 | 0.295988 | standard |
| 7.42596 | 0.345032 | standard |
| 7.42782 | 0.311618 | standard |
| 7.43519 | 0.219224 | standard |
| 3.34376 | 1.0 | standard |
| 7.23669 | 0.48955 | standard |
| 7.24346 | 0.523768 | standard |
| 7.32679 | 0.125982 | standard |
| 7.33561 | 0.272337 | standard |
| 7.34444 | 0.183245 | standard |
| 7.4191 | 0.291835 | standard |
| 7.42599 | 0.345584 | standard |
| 7.42776 | 0.313646 | standard |
| 7.43469 | 0.220723 | standard |
| 3.34376 | 1.0 | standard |
| 7.23688 | 0.48938 | standard |
| 7.24332 | 0.523154 | standard |
| 7.32729 | 0.127179 | standard |
| 7.33564 | 0.275931 | standard |
| 7.34404 | 0.181573 | standard |
| 7.4195 | 0.290352 | standard |
| 7.426 | 0.34603 | standard |
| 7.42769 | 0.314503 | standard |
| 7.4343 | 0.22199 | standard |
| 3.34376 | 1.0 | standard |
| 7.23766 | 0.506553 | standard |
| 7.24255 | 0.513625 | standard |
| 7.32937 | 0.132453 | standard |
| 7.33581 | 0.286471 | standard |
| 7.34226 | 0.17439 | standard |
| 7.42106 | 0.279484 | standard |
| 7.42612 | 0.346881 | standard |
| 7.42741 | 0.317752 | standard |
| 7.43248 | 0.237108 | standard |