N'-methyl-N,N-diphenylurea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02093 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N'-methyl-N,N-diphenylurea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 2.701 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 2.701 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 2.701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 7.34 | 0 | 7.86 | 7.86 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.34 | 0 | 0 | 7.86 | 7.86 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 7.443 | 1.5 | 0 | 0 | 8.149 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 7.443 | 0 | 0 | 0 | 8.149 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.443 | 1.5 | 0 | 0 | 8.149 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.443 | 0 | 0 | 0 | 8.149 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.349 | 1.5 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.349 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.349 | 1.5 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.349 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.70094 | 1.0 | standard |
| 7.32641 | 0.144201 | standard |
| 7.34162 | 0.610353 | standard |
| 7.35524 | 0.694391 | standard |
| 7.4311 | 0.360594 | standard |
| 7.44428 | 0.508628 | standard |
| 7.45746 | 0.213957 | standard |
| 2.70094 | 0.376651 | standard |
| 7.38613 | 1.0 | standard |
| 2.70094 | 0.454143 | standard |
| 7.24699 | 0.0442221 | standard |
| 7.38581 | 1.0 | standard |
| 7.64463 | 0.0116301 | standard |
| 2.70094 | 0.587831 | standard |
| 7.20305 | 0.0208701 | standard |
| 7.27886 | 0.081084 | standard |
| 7.38313 | 1.0 | standard |
| 7.5504 | 0.0320731 | standard |
| 7.5875 | 0.0218471 | standard |
| 2.70094 | 0.67258 | standard |
| 7.22041 | 0.0267511 | standard |
| 7.28897 | 0.108405 | standard |
| 7.38057 | 1.0 | standard |
| 7.44775 | 0.180973 | standard |
| 7.53724 | 0.03966 | standard |
| 7.5686 | 0.028156 | standard |
| 2.70094 | 0.753661 | standard |
| 7.23453 | 0.033202 | standard |
| 7.25513 | 0.0412862 | standard |
| 7.29672 | 0.139825 | standard |
| 7.31293 | 0.152219 | standard |
| 7.3782 | 1.0 | standard |
| 7.39713 | 0.799828 | standard |
| 7.4496 | 0.198983 | standard |
| 7.51053 | 0.0494571 | standard |
| 7.52709 | 0.0486072 | standard |
| 7.55363 | 0.035481 | standard |
| 2.70094 | 1.0 | standard |
| 7.29513 | 0.0889082 | standard |
| 7.3263 | 0.411588 | standard |
| 7.3347 | 0.333561 | standard |
| 7.3656 | 0.885794 | standard |
| 7.41317 | 0.54514 | standard |
| 7.4463 | 0.352654 | standard |
| 7.47735 | 0.074934 | standard |
| 7.48947 | 0.106197 | standard |
| 2.70094 | 1.0 | standard |
| 7.31133 | 0.116511 | standard |
| 7.33449 | 0.555411 | standard |
| 7.36089 | 0.86251 | standard |
| 7.42095 | 0.449692 | standard |
| 7.44502 | 0.413756 | standard |
| 7.47325 | 0.150278 | standard |
| 2.70094 | 1.0 | standard |
| 7.31902 | 0.130854 | standard |
| 7.33814 | 0.672134 | standard |
| 7.35795 | 0.853085 | standard |
| 7.42572 | 0.404184 | standard |
| 7.44473 | 0.453425 | standard |
| 7.46522 | 0.176068 | standard |
| 2.70094 | 1.0 | standard |
| 7.32351 | 0.139024 | standard |
| 7.34003 | 0.696068 | standard |
| 7.35623 | 0.765204 | standard |
| 7.4289 | 0.377624 | standard |
| 7.4446 | 0.487825 | standard |
| 7.46048 | 0.199305 | standard |
| 2.70094 | 1.0 | standard |
| 7.32641 | 0.144199 | standard |
| 7.34162 | 0.610342 | standard |
| 7.35525 | 0.693611 | standard |
| 7.4311 | 0.360596 | standard |
| 7.44428 | 0.508631 | standard |
| 7.45746 | 0.213957 | standard |
| 2.70094 | 1.0 | standard |
| 7.32846 | 0.14803 | standard |
| 7.33996 | 0.410979 | standard |
| 7.3429 | 0.563267 | standard |
| 7.35444 | 0.660733 | standard |
| 7.43275 | 0.354912 | standard |
| 7.4441 | 0.52516 | standard |
| 7.45542 | 0.224115 | standard |
| 2.70094 | 1.0 | standard |
| 7.32928 | 0.149254 | standard |
| 7.33985 | 0.391107 | standard |
| 7.34335 | 0.552674 | standard |
| 7.35024 | 0.321203 | standard |
| 7.3541 | 0.647801 | standard |
| 7.43342 | 0.348818 | standard |
| 7.44399 | 0.529539 | standard |
| 7.45456 | 0.229153 | standard |
| 2.70094 | 1.0 | standard |
| 7.33 | 0.1507 | standard |
| 7.33984 | 0.376926 | standard |
| 7.34373 | 0.549086 | standard |
| 7.3496 | 0.300541 | standard |
| 7.35381 | 0.643553 | standard |
| 7.43402 | 0.343657 | standard |
| 7.44392 | 0.538918 | standard |
| 7.45384 | 0.233431 | standard |
| 2.70094 | 1.0 | standard |
| 7.33116 | 0.153102 | standard |
| 7.33988 | 0.356675 | standard |
| 7.34436 | 0.549135 | standard |
| 7.34852 | 0.287661 | standard |
| 7.35332 | 0.630282 | standard |
| 7.435 | 0.34171 | standard |
| 7.44379 | 0.546027 | standard |
| 7.4526 | 0.241062 | standard |
| 2.70094 | 1.0 | standard |
| 7.33166 | 0.15384 | standard |
| 7.3399 | 0.355341 | standard |
| 7.3446 | 0.550392 | standard |
| 7.34804 | 0.292508 | standard |
| 7.35312 | 0.62465 | standard |
| 7.43541 | 0.339581 | standard |
| 7.44379 | 0.545068 | standard |
| 7.45211 | 0.241203 | standard |
| 2.70094 | 1.0 | standard |
| 7.33208 | 0.154341 | standard |
| 7.33991 | 0.352442 | standard |
| 7.34486 | 0.554731 | standard |
| 7.3476 | 0.306192 | standard |
| 7.35292 | 0.622365 | standard |
| 7.43579 | 0.333879 | standard |
| 7.44372 | 0.549629 | standard |
| 7.45167 | 0.245509 | standard |
| 2.70094 | 1.0 | standard |
| 7.33403 | 0.158296 | standard |
| 7.34005 | 0.343844 | standard |
| 7.34592 | 0.71644 | standard |
| 7.35205 | 0.608967 | standard |
| 7.43752 | 0.325465 | standard |
| 7.44363 | 0.558787 | standard |
| 7.44975 | 0.25479 | standard |