4-Pyridin-3-ylaniline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02708 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H10N2/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8H,12H2 | |
| Note 1 | 16,17?18,19 | |
| Note 2 | 15?20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Pyridin-3-ylaniline | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|
| 14 | 7.505 | 8.318 | 0 | 0 | 0 | 0 | 4.656 | 0 |
| 15 | 0 | 8.072 | 0 | 0 | 0 | 0 | 1.5 | 1.489 |
| 16 | 0 | 0 | 7.568 | 1.5 | 7.916 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.568 | 0 | 7.916 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 6.973 | 1.5 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 6.973 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 8.437 | 0.4 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.755 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.96671 | 0.980556 | standard |
| 6.97977 | 1.0003 | standard |
| 7.49394 | 0.307861 | standard |
| 7.50167 | 0.326353 | standard |
| 7.50779 | 0.330086 | standard |
| 7.51552 | 0.312726 | standard |
| 7.56162 | 0.997669 | standard |
| 7.57468 | 0.986147 | standard |
| 8.06509 | 0.388187 | standard |
| 8.07891 | 0.386385 | standard |
| 8.43213 | 0.402944 | standard |
| 8.43381 | 0.412632 | standard |
| 8.43979 | 0.416393 | standard |
| 8.44126 | 0.405148 | standard |
| 8.75445 | 0.763659 | standard |
| 8.75589 | 0.763659 | standard |
| 6.8587 | 0.483977 | standard |
| 7.0562 | 0.908288 | standard |
| 7.32366 | 0.172677 | standard |
| 7.48568 | 1.0 | standard |
| 7.64984 | 0.580379 | standard |
| 7.67933 | 0.588173 | standard |
| 7.98608 | 0.366813 | standard |
| 8.1934 | 0.193968 | standard |
| 8.36889 | 0.329999 | standard |
| 8.4 | 0.3084 | standard |
| 8.47936 | 0.277647 | standard |
| 8.50884 | 0.248017 | standard |
| 8.74429 | 0.555855 | standard |
| 6.90066 | 0.559095 | standard |
| 7.03178 | 0.847071 | standard |
| 7.38789 | 0.183889 | standard |
| 7.5112 | 1.0 | standard |
| 7.60649 | 0.464938 | standard |
| 7.64018 | 0.610882 | standard |
| 8.01072 | 0.340492 | standard |
| 8.14912 | 0.217176 | standard |
| 8.39119 | 0.315323 | standard |
| 8.40971 | 0.306989 | standard |
| 8.466 | 0.283752 | standard |
| 8.48256 | 0.260825 | standard |
| 8.74773 | 0.555945 | standard |
| 8.7611 | 0.542877 | standard |
| 6.92018 | 0.558697 | standard |
| 7.01837 | 0.763642 | standard |
| 7.41865 | 0.179187 | standard |
| 7.47792 | 0.267555 | standard |
| 7.5229 | 1.0 | standard |
| 7.58043 | 0.36474 | standard |
| 7.62107 | 0.584921 | standard |
| 8.02448 | 0.305087 | standard |
| 8.12838 | 0.216568 | standard |
| 8.40257 | 0.289636 | standard |
| 8.41562 | 0.286239 | standard |
| 8.459 | 0.26901 | standard |
| 8.74965 | 0.516555 | standard |
| 8.76044 | 0.510659 | standard |
| 6.9265 | 0.60757 | standard |
| 7.01375 | 0.801858 | standard |
| 7.4287 | 0.193463 | standard |
| 7.48085 | 0.267924 | standard |
| 7.52648 | 1.0 | standard |
| 7.57201 | 0.378485 | standard |
| 7.61483 | 0.628602 | standard |
| 8.02928 | 0.319705 | standard |
| 8.12157 | 0.235583 | standard |
| 8.40626 | 0.305945 | standard |
| 8.41781 | 0.30384 | standard |
| 8.45656 | 0.287272 | standard |
| 8.46693 | 0.269225 | standard |
| 8.75037 | 0.548357 | standard |
| 8.76002 | 0.546007 | standard |
| 6.93151 | 0.672798 | standard |
| 7.00998 | 0.864254 | standard |
| 7.43664 | 0.213007 | standard |
| 7.48343 | 0.280375 | standard |
| 7.53077 | 1.00001 | standard |
| 7.56517 | 0.418435 | standard |
| 7.60992 | 0.691122 | standard |
| 8.03328 | 0.343751 | standard |
| 8.11637 | 0.261059 | standard |
| 8.40936 | 0.331561 | standard |
| 8.41954 | 0.330584 | standard |
| 8.45459 | 0.314347 | standard |
| 8.46401 | 0.29566 | standard |
| 8.75081 | 0.597597 | standard |
| 8.75958 | 0.595261 | standard |
| 6.95305 | 0.83865 | standard |
| 6.99224 | 0.954131 | standard |
| 7.47157 | 0.265315 | standard |
| 7.4948 | 0.291056 | standard |
| 7.51308 | 0.338463 | standard |
| 7.53865 | 0.519035 | standard |
| 7.54906 | 1.0 | standard |
| 7.58837 | 0.844551 | standard |
| 8.05192 | 0.376763 | standard |
| 8.09342 | 0.327178 | standard |
| 8.42313 | 0.367894 | standard |
| 8.428 | 0.377475 | standard |
| 8.44583 | 0.373849 | standard |
| 8.45054 | 0.362976 | standard |
| 8.75297 | 0.69244 | standard |
| 8.75747 | 0.692428 | standard |
| 6.95992 | 0.909112 | standard |
| 6.98609 | 0.991894 | standard |
| 7.48285 | 0.286499 | standard |
| 7.49833 | 0.3067 | standard |
| 7.51046 | 0.335625 | standard |
| 7.52604 | 0.329311 | standard |
| 7.55534 | 1.00005 | standard |
| 7.58147 | 0.913261 | standard |
| 8.0584 | 0.390927 | standard |
| 8.08609 | 0.355064 | standard |
| 8.42775 | 0.387178 | standard |
| 8.43089 | 0.400009 | standard |
| 8.44277 | 0.400014 | standard |
| 8.44591 | 0.387183 | standard |
| 8.75372 | 0.733936 | standard |
| 8.75662 | 0.733932 | standard |
| 6.96337 | 0.934763 | standard |
| 6.98301 | 0.997871 | standard |
| 7.48839 | 0.292986 | standard |
| 7.5 | 0.312034 | standard |
| 7.50917 | 0.33305 | standard |
| 7.52077 | 0.319002 | standard |
| 7.55848 | 1.0 | standard |
| 7.57813 | 0.936882 | standard |
| 8.06172 | 0.392475 | standard |
| 8.08247 | 0.366209 | standard |
| 8.42988 | 0.393013 | standard |
| 8.4323 | 0.404705 | standard |
| 8.44127 | 0.404707 | standard |
| 8.44369 | 0.393015 | standard |
| 8.75399 | 0.741676 | standard |
| 8.75635 | 0.741674 | standard |
| 6.96544 | 0.983949 | standard |
| 6.98105 | 0.997681 | standard |
| 7.49176 | 0.30167 | standard |
| 7.50098 | 0.320828 | standard |
| 7.50828 | 0.337443 | standard |
| 7.5176 | 0.320948 | standard |
| 7.56034 | 1.00015 | standard |
| 7.57606 | 0.980647 | standard |
| 8.06375 | 0.399428 | standard |
| 8.08035 | 0.375588 | standard |
| 8.43134 | 0.405218 | standard |
| 8.43318 | 0.416723 | standard |
| 8.44039 | 0.416725 | standard |
| 8.44222 | 0.405219 | standard |
| 8.75427 | 0.764322 | standard |
| 8.75607 | 0.764321 | standard |
| 6.96671 | 0.980555 | standard |
| 6.97977 | 1.0003 | standard |
| 7.49394 | 0.307861 | standard |
| 7.50167 | 0.326353 | standard |
| 7.50779 | 0.330086 | standard |
| 7.51552 | 0.312726 | standard |
| 7.56162 | 0.997669 | standard |
| 7.57468 | 0.986147 | standard |
| 8.06509 | 0.388188 | standard |
| 8.07891 | 0.386386 | standard |
| 8.43213 | 0.402947 | standard |
| 8.43381 | 0.412635 | standard |
| 8.43979 | 0.416395 | standard |
| 8.44126 | 0.405151 | standard |
| 8.75445 | 0.763663 | standard |
| 8.75589 | 0.763662 | standard |
| 6.96769 | 0.992308 | standard |
| 6.97889 | 0.995552 | standard |
| 7.49552 | 0.309548 | standard |
| 7.50217 | 0.328796 | standard |
| 7.50729 | 0.33163 | standard |
| 7.51404 | 0.312998 | standard |
| 7.56261 | 1.00063 | standard |
| 7.57381 | 0.993957 | standard |
| 8.06602 | 0.392274 | standard |
| 8.07791 | 0.38848 | standard |
| 8.4328 | 0.402043 | standard |
| 8.43421 | 0.414384 | standard |
| 8.43929 | 0.420866 | standard |
| 8.44062 | 0.405735 | standard |
| 8.75448 | 0.758582 | standard |
| 8.75586 | 0.758582 | standard |
| 6.96809 | 0.998372 | standard |
| 6.97849 | 1.00017 | standard |
| 7.49611 | 0.310981 | standard |
| 7.50236 | 0.329891 | standard |
| 7.50719 | 0.330373 | standard |
| 7.51334 | 0.312058 | standard |
| 7.563 | 1.0009 | standard |
| 7.57341 | 0.992865 | standard |
| 8.06643 | 0.391 | standard |
| 8.07752 | 0.391001 | standard |
| 8.43311 | 0.40828 | standard |
| 8.43437 | 0.420375 | standard |
| 8.43919 | 0.4181 | standard |
| 8.44028 | 0.407427 | standard |
| 8.75462 | 0.767459 | standard |
| 8.75572 | 0.767459 | standard |
| 6.96837 | 0.994033 | standard |
| 6.9782 | 0.995791 | standard |
| 7.49671 | 0.311853 | standard |
| 7.50246 | 0.330544 | standard |
| 7.507 | 0.330338 | standard |
| 7.51285 | 0.311843 | standard |
| 7.5633 | 1.00115 | standard |
| 7.57312 | 0.994316 | standard |
| 8.06683 | 0.393412 | standard |
| 8.07718 | 0.392785 | standard |
| 8.43329 | 0.405611 | standard |
| 8.43449 | 0.417687 | standard |
| 8.43898 | 0.417687 | standard |
| 8.44018 | 0.405611 | standard |
| 8.75458 | 0.765629 | standard |
| 8.75576 | 0.765629 | standard |
| 6.96897 | 0.999947 | standard |
| 6.9776 | 1.00144 | standard |
| 7.4976 | 0.310616 | standard |
| 7.50276 | 0.329203 | standard |
| 7.5068 | 0.329297 | standard |
| 7.51196 | 0.310958 | standard |
| 7.56379 | 0.994158 | standard |
| 7.57253 | 0.992552 | standard |
| 8.06731 | 0.391808 | standard |
| 8.07658 | 0.39117 | standard |
| 8.43364 | 0.404126 | standard |
| 8.43479 | 0.417032 | standard |
| 8.4388 | 0.417847 | standard |
| 8.43977 | 0.410948 | standard |
| 8.7547 | 0.775797 | standard |
| 8.75563 | 0.767821 | standard |
| 6.96916 | 0.999046 | standard |
| 6.97741 | 0.999047 | standard |
| 7.498 | 0.311977 | standard |
| 7.50285 | 0.33046 | standard |
| 7.5067 | 0.33054 | standard |
| 7.51156 | 0.312266 | standard |
| 7.56408 | 0.999444 | standard |
| 7.57233 | 1.00116 | standard |
| 8.06762 | 0.390521 | standard |
| 8.07633 | 0.390521 | standard |
| 8.43385 | 0.40714 | standard |
| 8.43489 | 0.42002 | standard |
| 8.43858 | 0.420021 | standard |
| 8.43962 | 0.40714 | standard |
| 8.75467 | 0.767531 | standard |
| 8.75567 | 0.767531 | standard |
| 6.96936 | 0.992637 | standard |
| 6.97721 | 1.00066 | standard |
| 7.49829 | 0.311209 | standard |
| 7.50295 | 0.329734 | standard |
| 7.5066 | 0.329803 | standard |
| 7.51126 | 0.311458 | standard |
| 7.56428 | 1.00136 | standard |
| 7.57203 | 1.00129 | standard |
| 8.06781 | 0.391548 | standard |
| 8.07614 | 0.391548 | standard |
| 8.43407 | 0.408315 | standard |
| 8.43498 | 0.419973 | standard |
| 8.43859 | 0.419973 | standard |
| 8.4395 | 0.408315 | standard |
| 8.75478 | 0.770357 | standard |
| 8.75566 | 0.770357 | standard |
| 6.97035 | 1.00148 | standard |
| 6.97633 | 0.990877 | standard |
| 7.49978 | 0.310534 | standard |
| 7.50335 | 0.3283 | standard |
| 7.50621 | 0.328331 | standard |
| 7.50978 | 0.310646 | standard |
| 7.56517 | 1.0015 | standard |
| 7.57115 | 1.00147 | standard |
| 8.06875 | 0.390103 | standard |
| 8.07515 | 0.38607 | standard |
| 8.43459 | 0.400645 | standard |
| 8.4354 | 0.414441 | standard |
| 8.43807 | 0.414441 | standard |
| 8.43887 | 0.400645 | standard |
| 8.7549 | 0.787189 | standard |
| 8.75544 | 0.787189 | standard |