Phenanthrene
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01545 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H | |
| Note 1 | Split into 3 submatrices. | |
| Note 2 | I:19,15,17,21 | |
| Note 3 | II:23,24 | |
| Note 4 | III:20,16,18,22 | |
| Note 5 | Moved submatrix III by 10 ppm and fit submatrix I | |
| Note 6 | copied submatrix I to submatrix III | |
| Note 7 | 19?20 | |
| Note 8 | 15?16 | |
| Note 9 | 17?18 | |
| Note 10 | 21?22 | |
| Note 11 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| phenanthrene | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 19 | 15 | 17 | 21 | 23 | 24 | 20 | 16 | 18 | 22 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 7.88 | 8.489 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.588 | 6.303 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.643 | 8.649 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 8.679 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 7.729 | 7.5 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 7.729 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.88 | 8.472 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.587 | 5.975 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.643 | 8.736 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.681 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.99073 | 1.125e-06 | standard |
| 7.5723 | 0.212019 | standard |
| 7.58478 | 0.322473 | standard |
| 7.58887 | 0.265319 | standard |
| 7.6014 | 0.337463 | standard |
| 7.62903 | 0.350946 | standard |
| 7.6415 | 0.249257 | standard |
| 7.64614 | 0.354954 | standard |
| 7.65851 | 0.228732 | standard |
| 7.72919 | 1.0 | standard |
| 7.87202 | 0.574715 | standard |
| 7.88875 | 0.513856 | standard |
| 8.6711 | 0.423416 | standard |
| 8.68806 | 0.409268 | standard |
| -0.997673 | 4.8125e-05 | standard |
| 7.36473 | 0.0360511 | standard |
| 7.49246 | 0.210768 | standard |
| 7.56756 | 0.237644 | standard |
| 7.62346 | 0.331435 | standard |
| 7.72591 | 1.0 | standard |
| 7.80509 | 0.503845 | standard |
| 7.90182 | 0.124584 | standard |
| 8.0308 | 0.090897 | standard |
| 8.45697 | 0.0306251 | standard |
| 8.52193 | 0.0732651 | standard |
| 8.585 | 0.241602 | standard |
| 8.6845 | 0.104964 | standard |
| 8.79703 | 0.162111 | standard |
| -0.970496 | 2.9125e-05 | standard |
| 7.44125 | 0.05924 | standard |
| 7.53936 | 0.346497 | standard |
| 7.59391 | 0.354442 | standard |
| 7.61781 | 0.404475 | standard |
| 7.66923 | 0.621198 | standard |
| 7.68763 | 0.593645 | standard |
| 7.72844 | 1.00001 | standard |
| 7.82466 | 0.453857 | standard |
| 7.8964 | 0.181895 | standard |
| 7.96887 | 0.171403 | standard |
| 8.51568 | 0.0282071 | standard |
| 8.56731 | 0.085666 | standard |
| 8.61447 | 0.327869 | standard |
| 8.6851 | 0.181273 | standard |
| 8.75523 | 0.252568 | standard |
| 8.80253 | 0.0607341 | standard |
| -0.997971 | 1.8125e-05 | standard |
| 7.4795 | 0.0727703 | standard |
| 7.56356 | 0.341138 | standard |
| 7.61282 | 0.45737 | standard |
| 7.65402 | 0.490632 | standard |
| 7.67206 | 0.494011 | standard |
| 7.72962 | 1.00001 | standard |
| 7.79838 | 0.151805 | standard |
| 7.83685 | 0.438245 | standard |
| 7.8886 | 0.177551 | standard |
| 7.94217 | 0.218933 | standard |
| 8.54524 | 0.0217501 | standard |
| 8.59322 | 0.082224 | standard |
| 8.6303 | 0.350276 | standard |
| 8.68215 | 0.164217 | standard |
| 8.7353 | 0.287987 | standard |
| 8.77287 | 0.0644273 | standard |
| 8.81919 | 0.0162651 | standard |
| -0.930127 | 1.3125e-05 | standard |
| 7.49209 | 0.0758316 | standard |
| 7.55735 | 0.307699 | standard |
| 7.57362 | 0.321618 | standard |
| 7.61115 | 0.48251 | standard |
| 7.6468 | 0.429898 | standard |
| 7.66813 | 0.451294 | standard |
| 7.72919 | 1.0 | standard |
| 7.80635 | 0.126332 | standard |
| 7.84111 | 0.418773 | standard |
| 7.88146 | 0.15352 | standard |
| 7.934 | 0.227442 | standard |
| 8.55526 | 0.0181621 | standard |
| 8.60191 | 0.076277 | standard |
| 8.63567 | 0.343839 | standard |
| 8.67489 | 0.140239 | standard |
| 8.68896 | 0.136899 | standard |
| 8.72878 | 0.288574 | standard |
| 8.76325 | 0.0622482 | standard |
| 8.80848 | 0.0140901 | standard |
| -0.929334 | 1.1125e-05 | standard |
| 7.50209 | 0.0841679 | standard |
| 7.5603 | 0.316267 | standard |
| 7.5802 | 0.333382 | standard |
| 7.61153 | 0.536486 | standard |
| 7.64196 | 0.420914 | standard |
| 7.66504 | 0.447462 | standard |
| 7.72883 | 1.00002 | standard |
| 7.81244 | 0.115955 | standard |
| 7.84462 | 0.431027 | standard |
| 7.87676 | 0.155093 | standard |
| 7.89479 | 0.135773 | standard |
| 7.92771 | 0.249917 | standard |
| 8.56329 | 0.0163281 | standard |
| 8.60877 | 0.075175 | standard |
| 8.64002 | 0.360838 | standard |
| 8.67137 | 0.142062 | standard |
| 8.69185 | 0.135365 | standard |
| 8.72364 | 0.307595 | standard |
| 8.75562 | 0.0628434 | standard |
| 8.79966 | 0.0130371 | standard |
| -0.792358 | 3.125e-06 | standard |
| 7.54677 | 0.148139 | standard |
| 7.57737 | 0.352218 | standard |
| 7.61445 | 0.711204 | standard |
| 7.65217 | 0.408964 | standard |
| 7.68264 | 0.193307 | standard |
| 7.72918 | 1.0 | standard |
| 7.83363 | 0.039927 | standard |
| 7.86128 | 0.508437 | standard |
| 7.90204 | 0.387939 | standard |
| 7.9292 | 0.0256697 | standard |
| 8.63255 | 0.0306732 | standard |
| 8.65973 | 0.450373 | standard |
| 8.70112 | 0.415659 | standard |
| 8.72854 | 0.0284629 | standard |
| -0.148738 | 1.125e-06 | standard |
| 7.56121 | 0.18152 | standard |
| 7.58184 | 0.343878 | standard |
| 7.58785 | 0.22392 | standard |
| 7.60878 | 0.426185 | standard |
| 7.6209 | 0.404474 | standard |
| 7.64183 | 0.198291 | standard |
| 7.64862 | 0.38717 | standard |
| 7.66915 | 0.210063 | standard |
| 7.72919 | 1.0 | standard |
| 7.83461 | 0.011782 | standard |
| 7.86718 | 0.569606 | standard |
| 7.89445 | 0.471117 | standard |
| 8.63415 | 0.00914904 | standard |
| 8.66627 | 0.488467 | standard |
| 8.69407 | 0.450868 | standard |
| 8.72581 | 0.008914 | standard |
| -0.594382 | 1.125e-06 | standard |
| 7.56822 | 0.200748 | standard |
| 7.58371 | 0.332515 | standard |
| 7.58872 | 0.251198 | standard |
| 7.60434 | 0.370249 | standard |
| 7.62587 | 0.364679 | standard |
| 7.64145 | 0.229297 | standard |
| 7.64701 | 0.370534 | standard |
| 7.66248 | 0.224366 | standard |
| 7.72919 | 1.0 | standard |
| 7.87016 | 0.578454 | standard |
| 7.89092 | 0.502893 | standard |
| 8.66931 | 0.46167 | standard |
| 8.6904 | 0.428661 | standard |
| -0.991325 | 1.125e-06 | standard |
| 7.5723 | 0.212026 | standard |
| 7.58478 | 0.32243 | standard |
| 7.58887 | 0.265303 | standard |
| 7.6014 | 0.337409 | standard |
| 7.62903 | 0.350909 | standard |
| 7.64149 | 0.249245 | standard |
| 7.64614 | 0.354921 | standard |
| 7.65851 | 0.228736 | standard |
| 7.72919 | 1.0 | standard |
| 7.87202 | 0.5747 | standard |
| 7.88875 | 0.513859 | standard |
| 8.6711 | 0.423364 | standard |
| 8.68806 | 0.409217 | standard |
| 7.57498 | 0.217826 | standard |
| 7.58547 | 0.313898 | standard |
| 7.58886 | 0.271418 | standard |
| 7.59935 | 0.312188 | standard |
| 7.63126 | 0.336791 | standard |
| 7.64165 | 0.259509 | standard |
| 7.6456 | 0.347449 | standard |
| 7.65585 | 0.236815 | standard |
| 7.72919 | 1.0 | standard |
| 7.87328 | 0.570424 | standard |
| 7.88731 | 0.519605 | standard |
| 8.67228 | 0.393541 | standard |
| 8.68648 | 0.384139 | standard |
| 8.68815 | 0.342966 | standard |
| 7.5769 | 0.220597 | standard |
| 7.58591 | 0.303624 | standard |
| 7.58879 | 0.271266 | standard |
| 7.59785 | 0.287517 | standard |
| 7.63287 | 0.327877 | standard |
| 7.64178 | 0.266064 | standard |
| 7.64518 | 0.342483 | standard |
| 7.65402 | 0.241802 | standard |
| 7.72919 | 1.0 | standard |
| 7.87425 | 0.567582 | standard |
| 7.88627 | 0.524014 | standard |
| 8.67315 | 0.372647 | standard |
| 8.6749 | 0.333019 | standard |
| 8.68543 | 0.369689 | standard |
| 8.68732 | 0.325486 | standard |
| 7.57765 | 0.22144 | standard |
| 7.58614 | 0.299116 | standard |
| 7.58877 | 0.274484 | standard |
| 7.59718 | 0.285196 | standard |
| 7.63357 | 0.324124 | standard |
| 7.64181 | 0.270163 | standard |
| 7.64502 | 0.341104 | standard |
| 7.65327 | 0.243361 | standard |
| 7.72919 | 1.0 | standard |
| 7.87462 | 0.56622 | standard |
| 7.88585 | 0.525104 | standard |
| 8.67351 | 0.364659 | standard |
| 8.67537 | 0.324213 | standard |
| 8.685 | 0.362321 | standard |
| 8.68699 | 0.317186 | standard |
| 7.57833 | 0.219861 | standard |
| 7.58626 | 0.298054 | standard |
| 7.58869 | 0.272158 | standard |
| 7.59666 | 0.276733 | standard |
| 7.63413 | 0.320372 | standard |
| 7.6419 | 0.272588 | standard |
| 7.64489 | 0.337905 | standard |
| 7.65263 | 0.245463 | standard |
| 7.72919 | 1.0 | standard |
| 7.87494 | 0.564524 | standard |
| 7.8855 | 0.527158 | standard |
| 8.67386 | 0.359088 | standard |
| 8.67576 | 0.318612 | standard |
| 8.68458 | 0.355079 | standard |
| 8.68666 | 0.309275 | standard |
| 7.57942 | 0.216704 | standard |
| 7.58657 | 0.287169 | standard |
| 7.58865 | 0.270551 | standard |
| 7.59575 | 0.265168 | standard |
| 7.6351 | 0.315943 | standard |
| 7.64201 | 0.277186 | standard |
| 7.64467 | 0.335089 | standard |
| 7.65156 | 0.248953 | standard |
| 7.72919 | 1.0 | standard |
| 7.87551 | 0.56242 | standard |
| 7.88491 | 0.529211 | standard |
| 8.6744 | 0.347152 | standard |
| 8.67642 | 0.306314 | standard |
| 8.68396 | 0.345893 | standard |
| 8.68609 | 0.299516 | standard |
| 7.57988 | 0.219324 | standard |
| 7.58669 | 0.284255 | standard |
| 7.58862 | 0.265779 | standard |
| 7.59538 | 0.258262 | standard |
| 7.6355 | 0.313698 | standard |
| 7.64206 | 0.278718 | standard |
| 7.64458 | 0.333489 | standard |
| 7.65111 | 0.250052 | standard |
| 7.72919 | 1.0 | standard |
| 7.87576 | 0.561285 | standard |
| 7.88464 | 0.528944 | standard |
| 8.67464 | 0.341829 | standard |
| 8.67668 | 0.301503 | standard |
| 8.6837 | 0.342552 | standard |
| 8.68586 | 0.295679 | standard |
| 7.58028 | 0.218475 | standard |
| 7.58682 | 0.283187 | standard |
| 7.58854 | 0.265509 | standard |
| 7.59508 | 0.248073 | standard |
| 7.63589 | 0.31175 | standard |
| 7.6421 | 0.278941 | standard |
| 7.64453 | 0.332163 | standard |
| 7.65069 | 0.252494 | standard |
| 7.72919 | 1.0 | standard |
| 7.87598 | 0.561722 | standard |
| 7.88441 | 0.530914 | standard |
| 8.67488 | 0.338594 | standard |
| 8.67695 | 0.298207 | standard |
| 8.6835 | 0.339005 | standard |
| 8.68568 | 0.291994 | standard |
| 7.58099 | 0.216231 | standard |
| 7.58694 | 0.284792 | standard |
| 7.58836 | 0.257899 | standard |
| 7.59453 | 0.236653 | standard |
| 7.63649 | 0.308243 | standard |
| 7.64217 | 0.283151 | standard |
| 7.64436 | 0.330745 | standard |
| 7.64999 | 0.254477 | standard |
| 7.72919 | 1.0 | standard |
| 7.87635 | 0.558629 | standard |
| 7.88402 | 0.532285 | standard |
| 8.67526 | 0.331863 | standard |
| 8.67737 | 0.292248 | standard |
| 8.68309 | 0.333239 | standard |
| 8.6853 | 0.286024 | standard |
| 7.58212 | 0.205999 | standard |
| 7.58719 | 0.280065 | standard |
| 7.59295 | 0.203409 | standard |
| 7.59359 | 0.222817 | standard |
| 7.63751 | 0.303197 | standard |
| 7.6423 | 0.289754 | standard |
| 7.64413 | 0.325741 | standard |
| 7.6489 | 0.25771 | standard |
| 7.72919 | 1.0 | standard |
| 7.87688 | 0.558007 | standard |
| 7.88342 | 0.534265 | standard |
| 8.67584 | 0.322146 | standard |
| 8.67798 | 0.284145 | standard |
| 8.68248 | 0.326331 | standard |
| 8.68467 | 0.277527 | standard |