N-methyl-N-phenylthiourea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02513 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-phenylthiourea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|---|
| 12 | 3.531 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.531 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.531 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.459 | 7.441 | 7.441 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.529 | 1.5 | 8.352 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.529 | 0.5 | 8.352 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.331 | 1.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.331 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.53103 | 1.0 | standard |
| 7.32412 | 0.25231 | standard |
| 7.33808 | 0.288937 | standard |
| 7.44563 | 0.0620384 | standard |
| 7.45796 | 0.136535 | standard |
| 7.47018 | 0.120276 | standard |
| 7.51681 | 0.172048 | standard |
| 7.53012 | 0.23175 | standard |
| 7.5428 | 0.103816 | standard |
| 3.53103 | 1.0 | standard |
| 7.19571 | 0.0520041 | standard |
| 7.41196 | 0.592458 | standard |
| 7.45287 | 0.700127 | standard |
| 3.53103 | 1.0 | standard |
| 7.25116 | 0.0751402 | standard |
| 7.38655 | 0.337599 | standard |
| 7.47113 | 0.505972 | standard |
| 7.57599 | 0.0877861 | standard |
| 7.72537 | 0.0135161 | standard |
| 3.53103 | 1.0 | standard |
| 7.27199 | 0.0979442 | standard |
| 7.3067 | 0.0809631 | standard |
| 7.37432 | 0.279943 | standard |
| 7.47931 | 0.450999 | standard |
| 7.56032 | 0.112511 | standard |
| 7.6241 | 0.0343991 | standard |
| 7.67121 | 0.0185161 | standard |
| 3.53103 | 1.0 | standard |
| 7.27876 | 0.110143 | standard |
| 7.37051 | 0.278882 | standard |
| 7.43812 | 0.134361 | standard |
| 7.48241 | 0.42472 | standard |
| 7.55668 | 0.120898 | standard |
| 7.61438 | 0.0366242 | standard |
| 7.65351 | 0.020848 | standard |
| 3.53103 | 1.0 | standard |
| 7.28405 | 0.120947 | standard |
| 7.36764 | 0.270171 | standard |
| 7.43766 | 0.113434 | standard |
| 7.48571 | 0.415569 | standard |
| 7.55282 | 0.127564 | standard |
| 7.60625 | 0.0379923 | standard |
| 7.63937 | 0.0231271 | standard |
| 3.53103 | 1.0 | standard |
| 7.309 | 0.192687 | standard |
| 7.34951 | 0.28139 | standard |
| 7.39557 | 0.0114251 | standard |
| 7.41553 | 0.0358637 | standard |
| 7.45187 | 0.080018 | standard |
| 7.45753 | 0.0763271 | standard |
| 7.48508 | 0.20777 | standard |
| 7.49867 | 0.250384 | standard |
| 7.53741 | 0.171074 | standard |
| 7.56935 | 0.0547423 | standard |
| 3.53103 | 1.0 | standard |
| 7.31654 | 0.22514 | standard |
| 7.34401 | 0.292227 | standard |
| 7.43086 | 0.0437367 | standard |
| 7.45527 | 0.0972159 | standard |
| 7.4786 | 0.152366 | standard |
| 7.50683 | 0.203608 | standard |
| 7.53336 | 0.206512 | standard |
| 7.55667 | 0.0722837 | standard |
| 3.53103 | 1.0 | standard |
| 7.32035 | 0.24016 | standard |
| 7.3412 | 0.292834 | standard |
| 7.43834 | 0.0522539 | standard |
| 7.4568 | 0.116544 | standard |
| 7.47475 | 0.137653 | standard |
| 7.51156 | 0.186926 | standard |
| 7.53143 | 0.22285 | standard |
| 7.54984 | 0.0872122 | standard |
| 3.53103 | 1.0 | standard |
| 7.32266 | 0.247356 | standard |
| 7.33935 | 0.291918 | standard |
| 7.44276 | 0.0579898 | standard |
| 7.45752 | 0.127621 | standard |
| 7.47211 | 0.127684 | standard |
| 7.51466 | 0.178655 | standard |
| 7.53057 | 0.229695 | standard |
| 7.54561 | 0.0973931 | standard |
| 3.53103 | 1.0 | standard |
| 7.32412 | 0.252461 | standard |
| 7.33808 | 0.289296 | standard |
| 7.44563 | 0.0620404 | standard |
| 7.45796 | 0.136716 | standard |
| 7.47018 | 0.120279 | standard |
| 7.51681 | 0.17205 | standard |
| 7.53012 | 0.231865 | standard |
| 7.5428 | 0.10396 | standard |
| 3.53103 | 1.0 | standard |
| 7.32518 | 0.255875 | standard |
| 7.33718 | 0.287153 | standard |
| 7.44763 | 0.0650023 | standard |
| 7.45824 | 0.142795 | standard |
| 7.46872 | 0.115084 | standard |
| 7.51846 | 0.168124 | standard |
| 7.52979 | 0.235437 | standard |
| 7.54083 | 0.11013 | standard |
| 3.53103 | 1.0 | standard |
| 7.32563 | 0.258377 | standard |
| 7.33681 | 0.285801 | standard |
| 7.44842 | 0.0662071 | standard |
| 7.45831 | 0.146419 | standard |
| 7.46815 | 0.113113 | standard |
| 7.51909 | 0.166951 | standard |
| 7.52969 | 0.234969 | standard |
| 7.54001 | 0.113224 | standard |
| 3.53103 | 1.0 | standard |
| 7.32601 | 0.260691 | standard |
| 7.33647 | 0.286674 | standard |
| 7.44912 | 0.067274 | standard |
| 7.45842 | 0.149465 | standard |
| 7.46763 | 0.111051 | standard |
| 7.51969 | 0.163961 | standard |
| 7.52966 | 0.235219 | standard |
| 7.53929 | 0.113472 | standard |
| 3.53103 | 1.0 | standard |
| 7.32659 | 0.263861 | standard |
| 7.33593 | 0.283463 | standard |
| 7.45028 | 0.0692428 | standard |
| 7.45852 | 0.151625 | standard |
| 7.46674 | 0.10837 | standard |
| 7.52066 | 0.162051 | standard |
| 7.52951 | 0.235811 | standard |
| 7.53815 | 0.117469 | standard |
| 3.53103 | 1.0 | standard |
| 7.32687 | 0.264382 | standard |
| 7.33568 | 0.283115 | standard |
| 7.45075 | 0.0699394 | standard |
| 7.45855 | 0.154417 | standard |
| 7.46636 | 0.106937 | standard |
| 7.52109 | 0.15827 | standard |
| 7.5295 | 0.2377 | standard |
| 7.53763 | 0.120104 | standard |
| 3.53103 | 1.0 | standard |
| 7.3271 | 0.26563 | standard |
| 7.33549 | 0.280931 | standard |
| 7.45117 | 0.0707646 | standard |
| 7.45862 | 0.155386 | standard |
| 7.46602 | 0.105813 | standard |
| 7.52144 | 0.157582 | standard |
| 7.52939 | 0.238064 | standard |
| 7.53721 | 0.120357 | standard |
| 3.53103 | 1.0 | standard |
| 7.32806 | 0.268925 | standard |
| 7.33454 | 0.279453 | standard |
| 7.45306 | 0.0742186 | standard |
| 7.45877 | 0.160044 | standard |
| 7.46445 | 0.10124 | standard |
| 7.52318 | 0.154364 | standard |
| 7.52925 | 0.242202 | standard |
| 7.53528 | 0.12743 | standard |