Phenylurea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03928 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phenylurea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | |
|---|---|---|---|---|---|
| 11 | 7.191 | 7.419 | 7.419 | 0 | 0 |
| 12 | 0 | 7.392 | 1.5 | 8.284 | 0 |
| 13 | 0 | 0 | 7.392 | 0 | 8.284 |
| 14 | 0 | 0 | 0 | 7.314 | 1.5 |
| 15 | 0 | 0 | 0 | 0 | 7.314 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.17832 | 0.234759 | standard |
| 7.19052 | 0.500391 | standard |
| 7.2028 | 0.296046 | standard |
| 7.30673 | 0.71635 | standard |
| 7.32044 | 1.0 | standard |
| 7.37972 | 0.546739 | standard |
| 7.39235 | 0.743532 | standard |
| 7.40565 | 0.345367 | standard |
| 6.93267 | 0.0133121 | standard |
| 7.32737 | 1.0 | standard |
| 7.6245 | 0.0157191 | standard |
| 7.67895 | 0.0138221 | standard |
| 7.0385 | 0.0206041 | standard |
| 7.14865 | 0.06753 | standard |
| 7.28042 | 0.269362 | standard |
| 7.33445 | 1.0 | standard |
| 7.55278 | 0.0241211 | standard |
| 7.56836 | 0.0243331 | standard |
| 7.0878 | 0.0276551 | standard |
| 7.10486 | 0.0289391 | standard |
| 7.13303 | 0.0404962 | standard |
| 7.16797 | 0.0982141 | standard |
| 7.19482 | 0.0626061 | standard |
| 7.26072 | 0.234716 | standard |
| 7.33719 | 1.0 | standard |
| 7.40309 | 0.169358 | standard |
| 7.51856 | 0.0359321 | standard |
| 7.11051 | 0.0369801 | standard |
| 7.17323 | 0.117874 | standard |
| 7.25562 | 0.236348 | standard |
| 7.33783 | 1.0 | standard |
| 7.40227 | 0.187829 | standard |
| 7.49982 | 0.0441891 | standard |
| 7.11706 | 0.0444381 | standard |
| 7.17673 | 0.140655 | standard |
| 7.25582 | 0.214303 | standard |
| 7.34039 | 1.0 | standard |
| 7.40226 | 0.212333 | standard |
| 7.48767 | 0.054757 | standard |
| 7.15285 | 0.133973 | standard |
| 7.18737 | 0.336008 | standard |
| 7.22219 | 0.265753 | standard |
| 7.28879 | 0.364971 | standard |
| 7.32949 | 1.00002 | standard |
| 7.36059 | 0.628729 | standard |
| 7.3961 | 0.48684 | standard |
| 7.43672 | 0.173154 | standard |
| 7.16552 | 0.17783 | standard |
| 7.18938 | 0.41083 | standard |
| 7.21333 | 0.284026 | standard |
| 7.2981 | 0.504356 | standard |
| 7.32552 | 1.00003 | standard |
| 7.36928 | 0.581248 | standard |
| 7.39383 | 0.603315 | standard |
| 7.42072 | 0.241736 | standard |
| 7.17188 | 0.203696 | standard |
| 7.19004 | 0.453165 | standard |
| 7.20825 | 0.291146 | standard |
| 7.30256 | 0.599301 | standard |
| 7.32309 | 1.00007 | standard |
| 7.37425 | 0.56304 | standard |
| 7.39296 | 0.670389 | standard |
| 7.41306 | 0.288418 | standard |
| 7.17574 | 0.223614 | standard |
| 7.19037 | 0.481755 | standard |
| 7.205 | 0.295622 | standard |
| 7.30509 | 0.670177 | standard |
| 7.32151 | 1.00011 | standard |
| 7.37747 | 0.551384 | standard |
| 7.39258 | 0.717739 | standard |
| 7.40856 | 0.323101 | standard |
| 7.17832 | 0.234758 | standard |
| 7.19052 | 0.500389 | standard |
| 7.2028 | 0.296045 | standard |
| 7.30673 | 0.716346 | standard |
| 7.32044 | 1.0 | standard |
| 7.37972 | 0.54674 | standard |
| 7.39235 | 0.743533 | standard |
| 7.40565 | 0.345366 | standard |
| 7.1801 | 0.242828 | standard |
| 7.19062 | 0.513934 | standard |
| 7.20114 | 0.296979 | standard |
| 7.30786 | 0.750456 | standard |
| 7.3196 | 1.00082 | standard |
| 7.38133 | 0.54037 | standard |
| 7.39224 | 0.766582 | standard |
| 7.4036 | 0.367412 | standard |
| 7.18082 | 0.245812 | standard |
| 7.19069 | 0.51776 | standard |
| 7.20049 | 0.296454 | standard |
| 7.3083 | 0.764127 | standard |
| 7.31925 | 1.00001 | standard |
| 7.38199 | 0.539776 | standard |
| 7.39216 | 0.773627 | standard |
| 7.40278 | 0.372136 | standard |
| 7.18146 | 0.249107 | standard |
| 7.19069 | 0.522061 | standard |
| 7.19992 | 0.297177 | standard |
| 7.30869 | 0.777671 | standard |
| 7.31896 | 1.00002 | standard |
| 7.38258 | 0.538451 | standard |
| 7.39214 | 0.783576 | standard |
| 7.40205 | 0.379819 | standard |
| 7.18255 | 0.254888 | standard |
| 7.19073 | 0.531713 | standard |
| 7.19893 | 0.298297 | standard |
| 7.30935 | 0.800621 | standard |
| 7.31846 | 1.00001 | standard |
| 7.38357 | 0.532963 | standard |
| 7.39213 | 0.795801 | standard |
| 7.4009 | 0.394756 | standard |
| 7.18297 | 0.257619 | standard |
| 7.19077 | 0.536026 | standard |
| 7.19853 | 0.298763 | standard |
| 7.3096 | 0.809951 | standard |
| 7.31825 | 1.0001 | standard |
| 7.38396 | 0.532782 | standard |
| 7.39207 | 0.804711 | standard |
| 7.40041 | 0.400721 | standard |
| 7.18337 | 0.259937 | standard |
| 7.19078 | 0.539917 | standard |
| 7.19816 | 0.298724 | standard |
| 7.30986 | 0.817813 | standard |
| 7.31806 | 1.0 | standard |
| 7.38436 | 0.533386 | standard |
| 7.39207 | 0.807536 | standard |
| 7.39995 | 0.403987 | standard |
| 7.18515 | 0.273762 | standard |
| 7.19083 | 0.549633 | standard |
| 7.19655 | 0.301022 | standard |
| 7.31086 | 0.85548 | standard |
| 7.31722 | 1.00245 | standard |
| 7.38603 | 0.52609 | standard |
| 7.39199 | 0.83148 | standard |
| 7.39804 | 0.431852 | standard |