N'-(2,3-dichlorophenyl)-N,N-dimethylurea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02168 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H,12,14) | |
| Note 1 | garbage @3.53-3.63ppm |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N'-(2,3-dichlorophenyl)-N,N-dimethylurea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.033 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 3.033 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.033 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 3.033 | -14.0 | -14.0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.033 | -14.0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.033 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.306 | 8.257 | 8.257 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.339 | 1.414 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.459 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.03281 | 1.0 | standard |
| 7.29089 | 0.026466 | standard |
| 7.30452 | 0.0763387 | standard |
| 7.31786 | 0.06785 | standard |
| 7.33191 | 0.07268 | standard |
| 7.33434 | 0.0777801 | standard |
| 7.34558 | 0.0362405 | standard |
| 7.34799 | 0.0317318 | standard |
| 7.45159 | 0.057576 | standard |
| 7.45403 | 0.0577118 | standard |
| 7.46486 | 0.050598 | standard |
| 7.46729 | 0.0491994 | standard |
| 3.03281 | 1.0 | standard |
| 7.24898 | 0.0398251 | standard |
| 7.35566 | 0.311043 | standard |
| 7.50726 | 0.0289951 | standard |
| 7.66486 | 0.00778112 | standard |
| 3.03281 | 1.0 | standard |
| 7.12132 | 0.00464313 | standard |
| 7.24858 | 0.0380913 | standard |
| 7.28091 | 0.0535941 | standard |
| 7.34886 | 0.277096 | standard |
| 7.40528 | 0.141943 | standard |
| 7.478 | 0.0374643 | standard |
| 7.57818 | 0.0137281 | standard |
| 3.03281 | 1.0 | standard |
| 7.16973 | 0.00577213 | standard |
| 7.26827 | 0.047729 | standard |
| 7.29668 | 0.0632666 | standard |
| 7.34474 | 0.236276 | standard |
| 7.41435 | 0.0968411 | standard |
| 7.4657 | 0.0401604 | standard |
| 7.48828 | 0.032331 | standard |
| 7.54044 | 0.019098 | standard |
| 3.03281 | 1.0 | standard |
| 7.18589 | 0.00623525 | standard |
| 7.27432 | 0.050948 | standard |
| 7.30169 | 0.066752 | standard |
| 7.34279 | 0.226005 | standard |
| 7.38804 | 0.0491203 | standard |
| 7.41825 | 0.087017 | standard |
| 7.46209 | 0.042018 | standard |
| 7.48451 | 0.033757 | standard |
| 7.52903 | 0.02129 | standard |
| 3.03281 | 1.0 | standard |
| 7.19859 | 0.00693213 | standard |
| 7.27892 | 0.0530754 | standard |
| 7.30556 | 0.069346 | standard |
| 7.34128 | 0.219079 | standard |
| 7.37777 | 0.048665 | standard |
| 7.42137 | 0.0810093 | standard |
| 7.45953 | 0.0432864 | standard |
| 7.48173 | 0.034695 | standard |
| 7.52033 | 0.0232952 | standard |
| 3.03281 | 1.0 | standard |
| 7.25556 | 0.0127741 | standard |
| 7.29645 | 0.0600612 | standard |
| 7.32261 | 0.092411 | standard |
| 7.3325 | 0.162407 | standard |
| 7.36162 | 0.0258041 | standard |
| 7.40663 | 0.008478 | standard |
| 7.43781 | 0.062509 | standard |
| 7.45199 | 0.0500551 | standard |
| 7.47193 | 0.0393362 | standard |
| 7.48615 | 0.0344977 | standard |
| 3.03281 | 1.0 | standard |
| 7.27376 | 0.017546 | standard |
| 7.30091 | 0.0638417 | standard |
| 7.3259 | 0.153984 | standard |
| 7.3336 | 0.103045 | standard |
| 7.35343 | 0.0272052 | standard |
| 7.36032 | 0.014057 | standard |
| 7.41665 | 0.003213 | standard |
| 7.4444 | 0.0585613 | standard |
| 7.45185 | 0.0533262 | standard |
| 7.46887 | 0.0432404 | standard |
| 7.47633 | 0.0404853 | standard |
| 3.03281 | 1.0 | standard |
| 7.28247 | 0.0211365 | standard |
| 7.30283 | 0.0689332 | standard |
| 7.32233 | 0.0877631 | standard |
| 7.3289 | 0.0817843 | standard |
| 7.33364 | 0.0882984 | standard |
| 7.34947 | 0.0302195 | standard |
| 7.35397 | 0.0214831 | standard |
| 7.448 | 0.0579234 | standard |
| 7.45263 | 0.0555857 | standard |
| 7.46712 | 0.0468474 | standard |
| 7.47175 | 0.0446061 | standard |
| 3.03281 | 1.0 | standard |
| 7.28752 | 0.0240302 | standard |
| 7.30387 | 0.0733585 | standard |
| 7.31976 | 0.074095 | standard |
| 7.33072 | 0.0747446 | standard |
| 7.33394 | 0.0816246 | standard |
| 7.34704 | 0.0334351 | standard |
| 7.35021 | 0.0272465 | standard |
| 7.4501 | 0.0578704 | standard |
| 7.45332 | 0.0571755 | standard |
| 7.46573 | 0.0486887 | standard |
| 7.46909 | 0.0469176 | standard |
| 3.03281 | 1.0 | standard |
| 7.29089 | 0.026448 | standard |
| 7.30452 | 0.0764073 | standard |
| 7.31786 | 0.067944 | standard |
| 7.33191 | 0.0727051 | standard |
| 7.33434 | 0.0777951 | standard |
| 7.34558 | 0.036234 | standard |
| 7.34799 | 0.031687 | standard |
| 7.45159 | 0.0579963 | standard |
| 7.45403 | 0.0579833 | standard |
| 7.46486 | 0.050627 | standard |
| 7.4673 | 0.0493206 | standard |
| 3.03281 | 1.0 | standard |
| 7.29317 | 0.0281589 | standard |
| 7.30487 | 0.0782891 | standard |
| 7.31647 | 0.0638971 | standard |
| 7.33281 | 0.072683 | standard |
| 7.33462 | 0.0762163 | standard |
| 7.34451 | 0.0390411 | standard |
| 7.34631 | 0.0356311 | standard |
| 7.45267 | 0.0581381 | standard |
| 7.45464 | 0.0583981 | standard |
| 7.46418 | 0.0523019 | standard |
| 7.466 | 0.0513953 | standard |
| 3.03281 | 1.0 | standard |
| 7.29416 | 0.0291639 | standard |
| 7.30506 | 0.0788229 | standard |
| 7.31588 | 0.0621732 | standard |
| 7.33307 | 0.0708392 | standard |
| 7.33484 | 0.0740541 | standard |
| 7.344 | 0.0396838 | standard |
| 7.34577 | 0.0365509 | standard |
| 7.45306 | 0.0582202 | standard |
| 7.45484 | 0.0585991 | standard |
| 7.46388 | 0.0529776 | standard |
| 7.4655 | 0.0520942 | standard |
| 3.03281 | 1.0 | standard |
| 7.29496 | 0.0296879 | standard |
| 7.30519 | 0.0797048 | standard |
| 7.31538 | 0.0606952 | standard |
| 7.33347 | 0.0708315 | standard |
| 7.33503 | 0.0736147 | standard |
| 7.34371 | 0.0406642 | standard |
| 7.34527 | 0.0378982 | standard |
| 7.45346 | 0.0587113 | standard |
| 7.45503 | 0.0590541 | standard |
| 7.46356 | 0.0527842 | standard |
| 7.46513 | 0.0520806 | standard |
| 3.03281 | 1.0 | standard |
| 7.29624 | 0.0311538 | standard |
| 7.30533 | 0.0805342 | standard |
| 7.31439 | 0.0585333 | standard |
| 7.33396 | 0.0706077 | standard |
| 7.33523 | 0.072573 | standard |
| 7.343 | 0.0419557 | standard |
| 7.34442 | 0.0395921 | standard |
| 7.45416 | 0.0589864 | standard |
| 7.45543 | 0.0595471 | standard |
| 7.46304 | 0.0531644 | standard |
| 7.46447 | 0.0522009 | standard |
| 3.03281 | 1.0 | standard |
| 7.29684 | 0.0317898 | standard |
| 7.30543 | 0.0810018 | standard |
| 7.31399 | 0.0574523 | standard |
| 7.33412 | 0.0683613 | standard |
| 7.33546 | 0.0704303 | standard |
| 7.34282 | 0.0435162 | standard |
| 7.344 | 0.0415586 | standard |
| 7.45432 | 0.0574972 | standard |
| 7.45566 | 0.0578876 | standard |
| 7.46296 | 0.0546259 | standard |
| 7.46415 | 0.0540402 | standard |
| 3.03281 | 1.0 | standard |
| 7.29733 | 0.0321068 | standard |
| 7.30552 | 0.0812898 | standard |
| 7.31369 | 0.0565693 | standard |
| 7.33431 | 0.0680625 | standard |
| 7.33556 | 0.0699116 | standard |
| 7.34263 | 0.0440982 | standard |
| 7.34371 | 0.0424337 | standard |
| 7.45465 | 0.0589521 | standard |
| 7.45573 | 0.0591582 | standard |
| 7.46277 | 0.0548721 | standard |
| 7.46385 | 0.0544343 | standard |
| 3.03281 | 1.0 | standard |
| 7.29942 | 0.0345918 | standard |
| 7.30572 | 0.0819901 | standard |
| 7.31211 | 0.0526884 | standard |
| 7.33531 | 0.0682335 | standard |
| 7.33604 | 0.0691314 | standard |
| 7.34162 | 0.04774 | standard |
| 7.34235 | 0.0466673 | standard |
| 7.45557 | 0.0568991 | standard |
| 7.45649 | 0.0572372 | standard |
| 7.46195 | 0.0565984 | standard |
| 7.46268 | 0.0562876 | standard |