N-(4-fluorobenzyl)urea
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 600.01(MHz) | ||||||||||
| RMSD of the fit | 0.01939 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12) | ||||||||||
| Note 1 | 13,14?15,16 | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(4-fluorobenzyl)urea | 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 | |
|---|---|---|---|---|---|---|
| 13 | 7.317 | 1.5 | 8.537 | 0 | 0 | 0 |
| 14 | 0 | 7.317 | 0 | 8.537 | 0 | 0 |
| 15 | 0 | 0 | 7.115 | 1.5 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.115 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 4.271 | -14.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 4.271 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.27096 | 1.0 | standard |
| 7.0996 | 0.226603 | standard |
| 7.1148 | 0.395048 | standard |
| 7.1299 | 0.249711 | standard |
| 7.30556 | 0.268902 | standard |
| 7.31481 | 0.322497 | standard |
| 7.31876 | 0.317866 | standard |
| 7.32811 | 0.246579 | standard |
| 4.27096 | 1.0 | standard |
| 6.83408 | 0.0872641 | standard |
| 7.11607 | 0.396702 | standard |
| 7.18416 | 0.388711 | standard |
| 7.30865 | 0.494184 | standard |
| 7.52243 | 0.105272 | standard |
| 7.66754 | 0.0143801 | standard |
| 4.27096 | 1.0 | standard |
| 6.93703 | 0.117468 | standard |
| 7.09484 | 0.351103 | standard |
| 7.22897 | 0.506831 | standard |
| 7.31021 | 0.33425 | standard |
| 7.44913 | 0.135149 | standard |
| 4.27096 | 1.0 | standard |
| 6.98589 | 0.139239 | standard |
| 7.10282 | 0.354118 | standard |
| 7.22172 | 0.445536 | standard |
| 7.31127 | 0.309333 | standard |
| 7.41293 | 0.157218 | standard |
| 4.27096 | 1.0 | standard |
| 7.00169 | 0.147457 | standard |
| 7.10526 | 0.356279 | standard |
| 7.20929 | 0.351892 | standard |
| 7.24737 | 0.332562 | standard |
| 7.31111 | 0.306434 | standard |
| 7.4012 | 0.165651 | standard |
| 4.27096 | 1.0 | standard |
| 7.01403 | 0.154772 | standard |
| 7.10703 | 0.3592 | standard |
| 7.19835 | 0.303244 | standard |
| 7.25536 | 0.304744 | standard |
| 7.31117 | 0.305789 | standard |
| 7.39189 | 0.173254 | standard |
| 4.27096 | 1.0 | standard |
| 7.06699 | 0.194281 | standard |
| 7.11298 | 0.377952 | standard |
| 7.15821 | 0.258495 | standard |
| 7.28475 | 0.274273 | standard |
| 7.31235 | 0.312013 | standard |
| 7.32352 | 0.29906 | standard |
| 7.35232 | 0.213913 | standard |
| 4.27096 | 1.0 | standard |
| 7.08361 | 0.210228 | standard |
| 7.11413 | 0.385671 | standard |
| 7.14429 | 0.253321 | standard |
| 7.29498 | 0.270845 | standard |
| 7.31343 | 0.316888 | standard |
| 7.32107 | 0.307734 | standard |
| 7.34 | 0.22955 | standard |
| 4.27096 | 1.0 | standard |
| 7.09167 | 0.218241 | standard |
| 7.11453 | 0.391236 | standard |
| 7.13718 | 0.251903 | standard |
| 7.30025 | 0.270054 | standard |
| 7.31412 | 0.320324 | standard |
| 7.31986 | 0.313025 | standard |
| 7.33399 | 0.237489 | standard |
| 4.27096 | 1.0 | standard |
| 7.09639 | 0.223222 | standard |
| 7.11468 | 0.394955 | standard |
| 7.13283 | 0.250092 | standard |
| 7.30343 | 0.269269 | standard |
| 7.31455 | 0.322187 | standard |
| 7.31913 | 0.316992 | standard |
| 7.3304 | 0.243061 | standard |
| 4.27096 | 1.0 | standard |
| 7.0996 | 0.226604 | standard |
| 7.1148 | 0.39504 | standard |
| 7.1299 | 0.249712 | standard |
| 7.30556 | 0.268903 | standard |
| 7.31481 | 0.322502 | standard |
| 7.31876 | 0.317873 | standard |
| 7.32811 | 0.246579 | standard |
| 4.27096 | 1.0 | standard |
| 7.10185 | 0.229455 | standard |
| 7.11489 | 0.399434 | standard |
| 7.12787 | 0.24935 | standard |
| 7.30716 | 0.268563 | standard |
| 7.3151 | 0.32468 | standard |
| 7.31841 | 0.32092 | standard |
| 7.32643 | 0.24936 | standard |
| 4.27096 | 1.0 | standard |
| 7.10271 | 0.230423 | standard |
| 7.11489 | 0.401172 | standard |
| 7.12701 | 0.24901 | standard |
| 7.30779 | 0.269161 | standard |
| 7.3152 | 0.325292 | standard |
| 7.31834 | 0.319962 | standard |
| 7.32581 | 0.250193 | standard |
| 4.27096 | 1.0 | standard |
| 7.10351 | 0.23124 | standard |
| 7.11488 | 0.397928 | standard |
| 7.12621 | 0.249976 | standard |
| 7.3083 | 0.267862 | standard |
| 7.31524 | 0.324275 | standard |
| 7.3182 | 0.320805 | standard |
| 7.3252 | 0.250994 | standard |
| 4.27096 | 1.0 | standard |
| 7.10478 | 0.232741 | standard |
| 7.11494 | 0.403698 | standard |
| 7.12505 | 0.248777 | standard |
| 7.30924 | 0.268009 | standard |
| 7.31545 | 0.327173 | standard |
| 7.31791 | 0.326859 | standard |
| 7.32417 | 0.254508 | standard |
| 4.27096 | 1.0 | standard |
| 7.10537 | 0.23461 | standard |
| 7.11493 | 0.398382 | standard |
| 7.12447 | 0.248778 | standard |
| 7.30958 | 0.268444 | standard |
| 7.31543 | 0.325558 | standard |
| 7.31795 | 0.322915 | standard |
| 7.32383 | 0.254264 | standard |
| 4.27096 | 1.0 | standard |
| 7.10582 | 0.23411 | standard |
| 7.11492 | 0.401732 | standard |
| 7.12402 | 0.249148 | standard |
| 7.30991 | 0.267465 | standard |
| 7.31549 | 0.326251 | standard |
| 7.31778 | 0.32627 | standard |
| 7.3234 | 0.255358 | standard |
| 4.27096 | 1.0 | standard |
| 7.10793 | 0.238447 | standard |
| 7.11498 | 0.410913 | standard |
| 7.12202 | 0.245574 | standard |
| 7.31149 | 0.26501 | standard |
| 7.3158 | 0.328916 | standard |
| 7.31751 | 0.326881 | standard |
| 7.32184 | 0.258203 | standard |