4-(Pyridin-2-yloxy)benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.10542 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Pyridin-2-yloxy)benzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|
| 16 | 7.279 | 7.254 | 7.254 | 0 | 0 | 0 | 0 | 2.02 |
| 17 | 0 | 7.956 | 0 | 0 | 0 | 0 | 0 | 6.632 |
| 18 | 0 | 0 | 7.149 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 6.67 | 1.5 | 7.45 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.836 | 0 | 9.281 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.269 | 1.5 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.269 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.163 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.66269 | 0.318256 | standard |
| 6.66437 | 0.303131 | standard |
| 6.67476 | 0.312534 | standard |
| 6.67642 | 0.320501 | standard |
| 7.14241 | 0.442588 | standard |
| 7.1545 | 0.529369 | standard |
| 7.26218 | 0.810643 | standard |
| 7.26814 | 0.28971 | standard |
| 7.2763 | 1.0 | standard |
| 7.28937 | 0.163083 | standard |
| 7.29248 | 0.151996 | standard |
| 7.82928 | 0.318523 | standard |
| 7.8436 | 0.308829 | standard |
| 7.94473 | 0.237296 | standard |
| 7.95619 | 0.447473 | standard |
| 7.96782 | 0.262267 | standard |
| 8.15584 | 0.310104 | standard |
| 8.15894 | 0.317068 | standard |
| 8.16682 | 0.288169 | standard |
| 8.16991 | 0.280447 | standard |
| 6.55447 | 0.193248 | standard |
| 6.73408 | 0.336812 | standard |
| 7.03235 | 0.125039 | standard |
| 7.17783 | 1.0 | standard |
| 7.36679 | 0.711013 | standard |
| 7.49813 | 0.120295 | standard |
| 7.72857 | 0.37951 | standard |
| 7.76279 | 0.387035 | standard |
| 7.96076 | 0.415653 | standard |
| 8.10974 | 0.569198 | standard |
| 8.2499 | 0.13718 | standard |
| 6.59476 | 0.20072 | standard |
| 6.71564 | 0.288754 | standard |
| 7.07056 | 0.12342 | standard |
| 7.19135 | 1.0 | standard |
| 7.27206 | 0.30152 | standard |
| 7.33443 | 0.673522 | standard |
| 7.42399 | 0.10543 | standard |
| 7.75886 | 0.297353 | standard |
| 7.83388 | 0.137989 | standard |
| 7.94403 | 0.395615 | standard |
| 8.05607 | 0.238975 | standard |
| 8.11366 | 0.340744 | standard |
| 8.12988 | 0.335329 | standard |
| 8.21515 | 0.139958 | standard |
| 8.2483 | 0.108245 | standard |
| 6.61432 | 0.291725 | standard |
| 6.70501 | 0.379412 | standard |
| 7.09077 | 0.207603 | standard |
| 7.1828 | 0.907301 | standard |
| 7.21553 | 1.0 | standard |
| 7.27495 | 0.398131 | standard |
| 7.31826 | 0.936142 | standard |
| 7.38677 | 0.149476 | standard |
| 7.77656 | 0.377815 | standard |
| 7.89551 | 0.339578 | standard |
| 7.95096 | 0.460095 | standard |
| 8.03323 | 0.305819 | standard |
| 8.12022 | 0.422163 | standard |
| 8.13937 | 0.42224 | standard |
| 8.20017 | 0.215002 | standard |
| 8.22397 | 0.184813 | standard |
| 6.6208 | 0.30476 | standard |
| 6.70143 | 0.382185 | standard |
| 7.09766 | 0.235283 | standard |
| 7.17718 | 0.806724 | standard |
| 7.22166 | 1.0 | standard |
| 7.27586 | 0.409194 | standard |
| 7.31287 | 0.96407 | standard |
| 7.37446 | 0.155382 | standard |
| 7.78269 | 0.377706 | standard |
| 7.88569 | 0.435045 | standard |
| 7.95181 | 0.478591 | standard |
| 8.02588 | 0.308744 | standard |
| 8.12363 | 0.419345 | standard |
| 8.1417 | 0.42241 | standard |
| 8.19539 | 0.230207 | standard |
| 8.2163 | 0.203419 | standard |
| 6.62591 | 0.311923 | standard |
| 6.69842 | 0.380235 | standard |
| 7.10333 | 0.259183 | standard |
| 7.17494 | 0.772262 | standard |
| 7.22644 | 1.0 | standard |
| 7.27644 | 0.417103 | standard |
| 7.30854 | 0.979014 | standard |
| 7.36454 | 0.158767 | standard |
| 7.78767 | 0.373708 | standard |
| 7.88548 | 0.487614 | standard |
| 7.95248 | 0.48968 | standard |
| 8.01972 | 0.309672 | standard |
| 8.1267 | 0.413352 | standard |
| 8.14347 | 0.417623 | standard |
| 8.19162 | 0.240273 | standard |
| 8.21037 | 0.216427 | standard |
| 6.64836 | 0.309556 | standard |
| 6.68459 | 0.335521 | standard |
| 6.68906 | 0.331919 | standard |
| 7.12811 | 0.359826 | standard |
| 7.16431 | 0.617766 | standard |
| 7.24827 | 0.931323 | standard |
| 7.28857 | 1.00001 | standard |
| 7.31105 | 0.188065 | standard |
| 7.32087 | 0.155983 | standard |
| 7.81155 | 0.319822 | standard |
| 7.81595 | 0.327665 | standard |
| 7.85875 | 0.302618 | standard |
| 7.92124 | 0.228804 | standard |
| 7.95515 | 0.461954 | standard |
| 7.98977 | 0.276333 | standard |
| 8.14303 | 0.341385 | standard |
| 8.15211 | 0.349314 | standard |
| 8.17596 | 0.262192 | standard |
| 8.1852 | 0.251721 | standard |
| 6.65556 | 0.287332 | standard |
| 6.65883 | 0.269937 | standard |
| 6.6797 | 0.297771 | standard |
| 6.68293 | 0.29957 | standard |
| 7.13552 | 0.368109 | standard |
| 7.1597 | 0.526861 | standard |
| 7.25507 | 0.833185 | standard |
| 7.28275 | 1.0 | standard |
| 7.30026 | 0.164146 | standard |
| 7.30649 | 0.14418 | standard |
| 7.82258 | 0.296411 | standard |
| 7.85101 | 0.27932 | standard |
| 7.93294 | 0.214831 | standard |
| 7.95577 | 0.416227 | standard |
| 7.97892 | 0.245874 | standard |
| 8.14926 | 0.299006 | standard |
| 8.15538 | 0.305555 | standard |
| 8.17124 | 0.252152 | standard |
| 8.17744 | 0.244037 | standard |
| 6.65912 | 0.303558 | standard |
| 6.6616 | 0.285557 | standard |
| 6.67722 | 0.308092 | standard |
| 6.67968 | 0.310129 | standard |
| 7.13904 | 0.405982 | standard |
| 7.15715 | 0.531377 | standard |
| 7.25867 | 0.897726 | standard |
| 7.27946 | 1.00002 | standard |
| 7.29479 | 0.165895 | standard |
| 7.29951 | 0.150019 | standard |
| 7.8259 | 0.307602 | standard |
| 7.84724 | 0.295855 | standard |
| 7.93883 | 0.228631 | standard |
| 7.95601 | 0.431582 | standard |
| 7.97342 | 0.253297 | standard |
| 8.1525 | 0.306651 | standard |
| 8.15708 | 0.313321 | standard |
| 8.16906 | 0.271474 | standard |
| 8.17365 | 0.263731 | standard |
| 6.66126 | 0.291948 | standard |
| 6.66333 | 0.277676 | standard |
| 6.67579 | 0.29523 | standard |
| 6.6777 | 0.29887 | standard |
| 7.14107 | 0.402924 | standard |
| 7.15559 | 0.499824 | standard |
| 7.26093 | 0.80245 | standard |
| 7.27727 | 1.00008 | standard |
| 7.29155 | 0.156187 | standard |
| 7.2952 | 0.144265 | standard |
| 7.82795 | 0.297091 | standard |
| 7.84508 | 0.286273 | standard |
| 7.94235 | 0.221596 | standard |
| 7.95613 | 0.412958 | standard |
| 7.97005 | 0.242353 | standard |
| 8.15448 | 0.290292 | standard |
| 8.15822 | 0.296708 | standard |
| 8.16774 | 0.265404 | standard |
| 8.17141 | 0.258112 | standard |
| 6.66269 | 0.318257 | standard |
| 6.66437 | 0.303132 | standard |
| 6.67476 | 0.312535 | standard |
| 6.67642 | 0.320501 | standard |
| 7.14241 | 0.442585 | standard |
| 7.1545 | 0.529367 | standard |
| 7.26218 | 0.810642 | standard |
| 7.26814 | 0.289713 | standard |
| 7.2763 | 1.0 | standard |
| 7.28937 | 0.163084 | standard |
| 7.29248 | 0.151996 | standard |
| 7.82928 | 0.318523 | standard |
| 7.8436 | 0.308829 | standard |
| 7.94473 | 0.237295 | standard |
| 7.95619 | 0.447472 | standard |
| 7.96782 | 0.262266 | standard |
| 8.15584 | 0.310104 | standard |
| 8.15894 | 0.317068 | standard |
| 8.16682 | 0.288168 | standard |
| 8.16991 | 0.280447 | standard |
| 6.66367 | 0.365347 | standard |
| 6.66508 | 0.345288 | standard |
| 6.67406 | 0.353232 | standard |
| 6.6754 | 0.361445 | standard |
| 7.14335 | 0.507687 | standard |
| 7.1537 | 0.592588 | standard |
| 7.26315 | 0.894762 | standard |
| 7.27004 | 0.329272 | standard |
| 7.2751 | 1.00004 | standard |
| 7.27994 | 0.432521 | standard |
| 7.28778 | 0.183396 | standard |
| 7.29043 | 0.172337 | standard |
| 7.83035 | 0.358867 | standard |
| 7.84251 | 0.348619 | standard |
| 7.94636 | 0.270287 | standard |
| 7.95624 | 0.502927 | standard |
| 7.96613 | 0.295145 | standard |
| 8.15681 | 0.349508 | standard |
| 8.15945 | 0.357307 | standard |
| 8.16621 | 0.329185 | standard |
| 8.16884 | 0.320652 | standard |
| 6.66406 | 0.374187 | standard |
| 6.66541 | 0.355835 | standard |
| 6.67375 | 0.364694 | standard |
| 6.67501 | 0.370706 | standard |
| 7.14369 | 0.525 | standard |
| 7.15341 | 0.605871 | standard |
| 7.26354 | 0.915317 | standard |
| 7.26752 | 0.349187 | standard |
| 7.27467 | 1.00062 | standard |
| 7.27994 | 0.422537 | standard |
| 7.28718 | 0.187751 | standard |
| 7.28965 | 0.177061 | standard |
| 7.83074 | 0.361559 | standard |
| 7.84213 | 0.364079 | standard |
| 7.94701 | 0.2791 | standard |
| 7.95624 | 0.509849 | standard |
| 7.96554 | 0.302224 | standard |
| 8.1572 | 0.358022 | standard |
| 8.15965 | 0.36616 | standard |
| 8.166 | 0.339515 | standard |
| 8.16845 | 0.330705 | standard |
| 6.66445 | 0.377233 | standard |
| 6.66572 | 0.361815 | standard |
| 6.67351 | 0.360148 | standard |
| 6.67474 | 0.369796 | standard |
| 7.14404 | 0.53117 | standard |
| 7.15311 | 0.608441 | standard |
| 7.26386 | 0.914496 | standard |
| 7.26847 | 0.326626 | standard |
| 7.27423 | 1.00008 | standard |
| 7.2799 | 0.407418 | standard |
| 7.28669 | 0.188842 | standard |
| 7.28896 | 0.178895 | standard |
| 7.83104 | 0.366543 | standard |
| 7.84177 | 0.367309 | standard |
| 7.9476 | 0.282137 | standard |
| 7.95626 | 0.530715 | standard |
| 7.96495 | 0.303695 | standard |
| 8.15749 | 0.35732 | standard |
| 8.15986 | 0.365511 | standard |
| 8.1658 | 0.344361 | standard |
| 8.16806 | 0.33591 | standard |
| 6.66503 | 0.373671 | standard |
| 6.66614 | 0.35872 | standard |
| 6.67317 | 0.367913 | standard |
| 6.6741 | 0.376496 | standard |
| 7.14459 | 0.53393 | standard |
| 7.15261 | 0.601581 | standard |
| 7.26447 | 0.926142 | standard |
| 7.26985 | 0.327164 | standard |
| 7.27365 | 1.00028 | standard |
| 7.27767 | 0.443144 | standard |
| 7.27973 | 0.392615 | standard |
| 7.2858 | 0.18743 | standard |
| 7.28778 | 0.178429 | standard |
| 7.83167 | 0.363405 | standard |
| 7.84113 | 0.366374 | standard |
| 7.94859 | 0.282452 | standard |
| 7.95626 | 0.518875 | standard |
| 7.96395 | 0.300904 | standard |
| 8.15807 | 0.354425 | standard |
| 8.16017 | 0.362399 | standard |
| 8.1655 | 0.345265 | standard |
| 8.16748 | 0.337181 | standard |
| 6.66523 | 0.36833 | standard |
| 6.66638 | 0.349451 | standard |
| 6.67289 | 0.354978 | standard |
| 6.67394 | 0.364959 | standard |
| 7.14478 | 0.529422 | standard |
| 7.15242 | 0.592782 | standard |
| 7.26469 | 0.902897 | standard |
| 7.27338 | 1.00099 | standard |
| 7.2777 | 0.41779 | standard |
| 7.2797 | 0.378374 | standard |
| 7.28539 | 0.184666 | standard |
| 7.28729 | 0.175925 | standard |
| 7.83187 | 0.359428 | standard |
| 7.84088 | 0.364971 | standard |
| 7.94899 | 0.279626 | standard |
| 7.95626 | 0.507832 | standard |
| 7.96356 | 0.296905 | standard |
| 8.15837 | 0.353636 | standard |
| 8.16026 | 0.361237 | standard |
| 8.16528 | 0.337163 | standard |
| 8.1673 | 0.328608 | standard |
| 6.66553 | 0.353969 | standard |
| 6.66639 | 0.341394 | standard |
| 6.67269 | 0.341345 | standard |
| 6.67372 | 0.35114 | standard |
| 7.14498 | 0.506562 | standard |
| 7.15222 | 0.563979 | standard |
| 7.26489 | 0.85996 | standard |
| 7.27311 | 1.0001 | standard |
| 7.27777 | 0.3828 | standard |
| 7.27967 | 0.355951 | standard |
| 7.28509 | 0.175473 | standard |
| 7.2869 | 0.167469 | standard |
| 7.83207 | 0.343682 | standard |
| 7.84069 | 0.349113 | standard |
| 7.94939 | 0.267059 | standard |
| 7.95631 | 0.49316 | standard |
| 7.96326 | 0.282728 | standard |
| 8.15856 | 0.336554 | standard |
| 8.16037 | 0.343735 | standard |
| 8.16519 | 0.325612 | standard |
| 8.16699 | 0.317986 | standard |
| 6.66645 | 0.346478 | standard |
| 6.66714 | 0.329994 | standard |
| 6.67197 | 0.331236 | standard |
| 6.67275 | 0.336128 | standard |
| 7.14587 | 0.496391 | standard |
| 7.15142 | 0.539116 | standard |
| 7.26589 | 0.832398 | standard |
| 7.2723 | 1.00157 | standard |
| 7.27805 | 0.342147 | standard |
| 7.27939 | 0.335029 | standard |
| 7.2836 | 0.169563 | standard |
| 7.28494 | 0.162932 | standard |
| 7.83302 | 0.336071 | standard |
| 7.83965 | 0.343072 | standard |
| 7.95097 | 0.260034 | standard |
| 7.95629 | 0.478224 | standard |
| 7.96167 | 0.271514 | standard |
| 8.15954 | 0.325984 | standard |
| 8.16088 | 0.332748 | standard |
| 8.16457 | 0.313767 | standard |
| 8.16603 | 0.306095 | standard |