Quinaldine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02694 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 | |
| Note 1 | 17?18 | |
| Note 2 | 15?16 | |
| Note 3 | 19?20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Quinaldine | 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 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 12 | 2.713 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.713 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.713 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.809 | 8.318 | 7.572 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.621 | 0 | 7.867 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.955 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.971 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.327 | 8.886 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.493 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.71314 | 1.0 | standard |
| 7.48549 | 0.16882 | standard |
| 7.50026 | 0.16882 | standard |
| 7.6069 | 0.0775754 | standard |
| 7.62037 | 0.160384 | standard |
| 7.63381 | 0.0953034 | standard |
| 7.7961 | 0.085566 | standard |
| 7.80916 | 0.150929 | standard |
| 7.82251 | 0.0878284 | standard |
| 7.94869 | 0.186025 | standard |
| 7.96155 | 0.204373 | standard |
| 7.96391 | 0.218197 | standard |
| 7.9772 | 0.165957 | standard |
| 8.31935 | 0.168761 | standard |
| 8.33412 | 0.168766 | standard |
| 2.71314 | 1.0 | standard |
| 7.36731 | 0.140251 | standard |
| 7.59018 | 0.278582 | standard |
| 7.68624 | 0.143931 | standard |
| 7.75076 | 0.206416 | standard |
| 7.81378 | 0.312819 | standard |
| 7.89761 | 0.407297 | standard |
| 7.9473 | 0.275679 | standard |
| 8.09087 | 0.0938422 | standard |
| 8.22991 | 0.221987 | standard |
| 8.45217 | 0.12923 | standard |
| 2.71314 | 1.0 | standard |
| 7.41254 | 0.145996 | standard |
| 7.4771 | 0.0405861 | standard |
| 7.56184 | 0.250575 | standard |
| 7.71424 | 0.175846 | standard |
| 7.8074 | 0.226802 | standard |
| 7.91701 | 0.415546 | standard |
| 8.0429 | 0.123292 | standard |
| 8.25914 | 0.199802 | standard |
| 8.40719 | 0.141831 | standard |
| 2.71314 | 1.0 | standard |
| 7.43375 | 0.15053 | standard |
| 7.54481 | 0.20269 | standard |
| 7.60223 | 0.106867 | standard |
| 7.70221 | 0.143322 | standard |
| 7.80578 | 0.188297 | standard |
| 7.9295 | 0.371656 | standard |
| 8.02195 | 0.15823 | standard |
| 8.27482 | 0.191308 | standard |
| 8.38587 | 0.148485 | standard |
| 2.71314 | 1.0 | standard |
| 7.44069 | 0.152393 | standard |
| 7.53906 | 0.204439 | standard |
| 7.6054 | 0.116815 | standard |
| 7.69164 | 0.121296 | standard |
| 7.72679 | 0.0987361 | standard |
| 7.80585 | 0.177371 | standard |
| 7.89047 | 0.131807 | standard |
| 7.93233 | 0.372461 | standard |
| 8.01513 | 0.168115 | standard |
| 8.28018 | 0.188461 | standard |
| 8.37893 | 0.150766 | standard |
| 2.71314 | 1.0 | standard |
| 7.44613 | 0.153708 | standard |
| 7.53467 | 0.223911 | standard |
| 7.60794 | 0.125958 | standard |
| 7.6843 | 0.120689 | standard |
| 7.73424 | 0.092847 | standard |
| 7.80612 | 0.170199 | standard |
| 7.88279 | 0.115513 | standard |
| 7.93419 | 0.360421 | standard |
| 8.01032 | 0.171745 | standard |
| 8.28454 | 0.186349 | standard |
| 8.37338 | 0.152483 | standard |
| 2.71314 | 1.0 | standard |
| 7.47012 | 0.160682 | standard |
| 7.51454 | 0.178373 | standard |
| 7.57751 | 0.0623309 | standard |
| 7.61744 | 0.153985 | standard |
| 7.65711 | 0.113825 | standard |
| 7.77014 | 0.0864396 | standard |
| 7.80809 | 0.154609 | standard |
| 7.84824 | 0.0931422 | standard |
| 7.93872 | 0.229768 | standard |
| 7.95207 | 0.217577 | standard |
| 7.976 | 0.147485 | standard |
| 7.99089 | 0.164978 | standard |
| 8.30497 | 0.177509 | standard |
| 8.34939 | 0.160306 | standard |
| 2.71314 | 1.0 | standard |
| 7.47785 | 0.163663 | standard |
| 7.5075 | 0.174347 | standard |
| 7.59248 | 0.0693341 | standard |
| 7.61928 | 0.158006 | standard |
| 7.64596 | 0.105188 | standard |
| 7.78296 | 0.085863 | standard |
| 7.80863 | 0.152195 | standard |
| 7.8355 | 0.0902724 | standard |
| 7.94332 | 0.206167 | standard |
| 7.95802 | 0.204394 | standard |
| 7.96827 | 0.163817 | standard |
| 7.98406 | 0.164791 | standard |
| 8.31211 | 0.174036 | standard |
| 8.34166 | 0.163499 | standard |
| 2.71314 | 1.0 | standard |
| 7.48172 | 0.167033 | standard |
| 7.50393 | 0.170744 | standard |
| 7.59976 | 0.0731665 | standard |
| 7.61992 | 0.159627 | standard |
| 7.64001 | 0.100387 | standard |
| 7.78955 | 0.0856881 | standard |
| 7.80892 | 0.151438 | standard |
| 7.82906 | 0.0889593 | standard |
| 7.94592 | 0.195461 | standard |
| 7.96138 | 0.230644 | standard |
| 7.96412 | 0.211392 | standard |
| 7.98058 | 0.164976 | standard |
| 8.31568 | 0.170627 | standard |
| 8.33789 | 0.166927 | standard |
| 2.71314 | 1.0 | standard |
| 7.484 | 0.167766 | standard |
| 7.50175 | 0.169745 | standard |
| 7.60407 | 0.0758766 | standard |
| 7.62021 | 0.159801 | standard |
| 7.63629 | 0.0971702 | standard |
| 7.79347 | 0.0855276 | standard |
| 7.80907 | 0.150874 | standard |
| 7.82514 | 0.0881761 | standard |
| 7.94755 | 0.189575 | standard |
| 7.9628 | 0.327813 | standard |
| 7.97853 | 0.16581 | standard |
| 8.31786 | 0.169559 | standard |
| 8.33561 | 0.167792 | standard |
| 2.71314 | 1.0 | standard |
| 7.48549 | 0.168816 | standard |
| 7.50026 | 0.16884 | standard |
| 7.6069 | 0.0775804 | standard |
| 7.62037 | 0.160359 | standard |
| 7.63381 | 0.0953314 | standard |
| 7.7961 | 0.085581 | standard |
| 7.80916 | 0.150911 | standard |
| 7.82251 | 0.0878194 | standard |
| 7.94869 | 0.186025 | standard |
| 7.96155 | 0.204393 | standard |
| 7.96391 | 0.218202 | standard |
| 7.9772 | 0.165974 | standard |
| 8.31935 | 0.168777 | standard |
| 8.33412 | 0.168766 | standard |
| 2.71314 | 1.0 | standard |
| 7.48658 | 0.168819 | standard |
| 7.49927 | 0.168833 | standard |
| 7.60888 | 0.0793854 | standard |
| 7.62047 | 0.160497 | standard |
| 7.63198 | 0.0933862 | standard |
| 7.79803 | 0.0857115 | standard |
| 7.80921 | 0.151667 | standard |
| 7.82063 | 0.0875474 | standard |
| 7.94953 | 0.183232 | standard |
| 7.96038 | 0.17278 | standard |
| 7.96502 | 0.187506 | standard |
| 7.97626 | 0.16768 | standard |
| 8.32034 | 0.168789 | standard |
| 8.33303 | 0.168781 | standard |
| 2.71314 | 1.0 | standard |
| 7.48698 | 0.168735 | standard |
| 7.49877 | 0.168812 | standard |
| 7.60972 | 0.0797329 | standard |
| 7.62049 | 0.160805 | standard |
| 7.63128 | 0.0928452 | standard |
| 7.79872 | 0.0856985 | standard |
| 7.80921 | 0.149316 | standard |
| 7.81994 | 0.0873914 | standard |
| 7.94988 | 0.182463 | standard |
| 7.95996 | 0.168667 | standard |
| 7.96533 | 0.1829 | standard |
| 7.97586 | 0.167556 | standard |
| 8.32074 | 0.168707 | standard |
| 8.33263 | 0.168747 | standard |
| 2.71314 | 1.0 | standard |
| 7.48737 | 0.168805 | standard |
| 7.49848 | 0.168808 | standard |
| 7.61042 | 0.0806339 | standard |
| 7.62054 | 0.161927 | standard |
| 7.63059 | 0.0924692 | standard |
| 7.79942 | 0.0857305 | standard |
| 7.80921 | 0.147042 | standard |
| 7.81924 | 0.0873344 | standard |
| 7.95018 | 0.181584 | standard |
| 7.95961 | 0.166745 | standard |
| 7.96564 | 0.17942 | standard |
| 7.97551 | 0.167985 | standard |
| 8.32113 | 0.168777 | standard |
| 8.33224 | 0.168774 | standard |
| 2.71314 | 1.0 | standard |
| 7.48797 | 0.168773 | standard |
| 7.49788 | 0.168765 | standard |
| 7.61156 | 0.0816824 | standard |
| 7.62054 | 0.160775 | standard |
| 7.62955 | 0.0909665 | standard |
| 7.80051 | 0.0855905 | standard |
| 7.80926 | 0.150594 | standard |
| 7.81815 | 0.0874424 | standard |
| 7.95067 | 0.180099 | standard |
| 7.9591 | 0.164739 | standard |
| 7.96624 | 0.175684 | standard |
| 7.97497 | 0.168802 | standard |
| 8.32173 | 0.168751 | standard |
| 8.33164 | 0.168738 | standard |
| 2.71314 | 1.0 | standard |
| 7.48826 | 0.168806 | standard |
| 7.49759 | 0.168801 | standard |
| 7.61205 | 0.0822213 | standard |
| 7.62059 | 0.163248 | standard |
| 7.6291 | 0.0902532 | standard |
| 7.801 | 0.0854755 | standard |
| 7.80925 | 0.148775 | standard |
| 7.81766 | 0.0874674 | standard |
| 7.95087 | 0.179544 | standard |
| 7.9588 | 0.164356 | standard |
| 7.96644 | 0.174068 | standard |
| 7.97472 | 0.169037 | standard |
| 8.32202 | 0.168777 | standard |
| 8.33135 | 0.168785 | standard |
| 2.71314 | 1.0 | standard |
| 7.48846 | 0.168769 | standard |
| 7.49739 | 0.168753 | standard |
| 7.61255 | 0.0824564 | standard |
| 7.62059 | 0.162642 | standard |
| 7.62871 | 0.0900502 | standard |
| 7.8014 | 0.0854975 | standard |
| 7.80925 | 0.146863 | standard |
| 7.81726 | 0.0873784 | standard |
| 7.95107 | 0.178996 | standard |
| 7.9586 | 0.164185 | standard |
| 7.96664 | 0.17343 | standard |
| 7.97447 | 0.169383 | standard |
| 8.32222 | 0.16874 | standard |
| 8.33115 | 0.168743 | standard |
| 2.71314 | 1.0 | standard |
| 7.48945 | 0.168776 | standard |
| 7.4963 | 0.168774 | standard |
| 7.61443 | 0.0843183 | standard |
| 7.62066 | 0.160436 | standard |
| 7.62687 | 0.0880676 | standard |
| 7.80318 | 0.0855315 | standard |
| 7.80929 | 0.147295 | standard |
| 7.81548 | 0.0874814 | standard |
| 7.95186 | 0.17611 | standard |
| 7.95771 | 0.164845 | standard |
| 7.96753 | 0.170735 | standard |
| 7.97358 | 0.16993 | standard |
| 8.32321 | 0.168761 | standard |
| 8.33006 | 0.168761 | standard |