Indole-3-carboxaldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01399 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H | |
| Note 1 | 14?15 | |
| Note 2 | 12?13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| indole-3-carboxaldehyde | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 12 | 13 | 15 | 14 | 16 | 17 | |
|---|---|---|---|---|---|---|
| 12 | 7.265 | 7.744 | 0.673 | 7.906 | 0 | 0 |
| 13 | 0 | 7.224 | 8.193 | 1.137 | 0 | 0 |
| 15 | 0 | 0 | 7.517 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 8.1 | 0.5 | 0 |
| 16 | 0 | 0 | 0 | 0 | 8.292 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 9.942 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.854746 | 2.125e-06 | standard |
| 7.20282 | 0.116242 | standard |
| 7.21963 | 0.310297 | standard |
| 7.22221 | 0.319404 | standard |
| 7.23865 | 0.310504 | standard |
| 7.24236 | 0.334323 | standard |
| 7.24642 | 0.339901 | standard |
| 7.26644 | 0.386107 | standard |
| 7.28545 | 0.145463 | standard |
| 7.47964 | 0.00841902 | standard |
| 7.50759 | 0.415048 | standard |
| 7.52756 | 0.36547 | standard |
| 8.09021 | 0.343121 | standard |
| 8.10914 | 0.325219 | standard |
| 8.11084 | 0.328213 | standard |
| 8.29172 | 0.937793 | standard |
| 9.94184 | 1.0 | standard |
| -0.999955 | 0.000179125 | standard |
| 7.10778 | 0.298114 | standard |
| 7.24036 | 0.510099 | standard |
| 7.33488 | 0.877154 | standard |
| 7.43754 | 0.682321 | standard |
| 7.50716 | 0.236354 | standard |
| 7.53893 | 0.230232 | standard |
| 7.67263 | 0.125294 | standard |
| 8.00263 | 0.342421 | standard |
| 8.05685 | 0.230151 | standard |
| 8.11839 | 0.258715 | standard |
| 8.29119 | 0.983655 | standard |
| 9.94184 | 1.0 | standard |
| -0.99936 | 8.0125e-05 | standard |
| 7.06915 | 0.0518801 | standard |
| 7.16026 | 0.362472 | standard |
| 7.18879 | 0.298623 | standard |
| 7.23937 | 0.509757 | standard |
| 7.3075 | 0.668591 | standard |
| 7.3633 | 0.205124 | standard |
| 7.39618 | 0.234808 | standard |
| 7.45765 | 0.445871 | standard |
| 7.49783 | 0.227609 | standard |
| 7.53159 | 0.241577 | standard |
| 7.56771 | 0.145006 | standard |
| 7.60923 | 0.169018 | standard |
| 8.03179 | 0.32514 | standard |
| 8.06663 | 0.222944 | standard |
| 8.1067 | 0.265761 | standard |
| 8.1402 | 0.198613 | standard |
| 8.17995 | 0.253859 | standard |
| 8.29146 | 0.954246 | standard |
| 9.94184 | 1.0 | standard |
| -0.995194 | 4.5125e-05 | standard |
| 7.10948 | 0.056979 | standard |
| 7.18698 | 0.387276 | standard |
| 7.23886 | 0.546939 | standard |
| 7.2906 | 0.604152 | standard |
| 7.36727 | 0.12906 | standard |
| 7.42161 | 0.099449 | standard |
| 7.47035 | 0.399039 | standard |
| 7.49614 | 0.233074 | standard |
| 7.52572 | 0.250315 | standard |
| 7.55546 | 0.158879 | standard |
| 7.58218 | 0.197382 | standard |
| 8.04781 | 0.311717 | standard |
| 8.07198 | 0.216953 | standard |
| 8.10365 | 0.261618 | standard |
| 8.13261 | 0.195651 | standard |
| 8.15891 | 0.253011 | standard |
| 8.20821 | 0.0608001 | standard |
| 8.29162 | 0.945052 | standard |
| 9.94184 | 1.0 | standard |
| -0.97982 | 3.5125e-05 | standard |
| 7.12286 | 0.058176 | standard |
| 7.19666 | 0.402455 | standard |
| 7.23956 | 0.565442 | standard |
| 7.28391 | 0.588908 | standard |
| 7.35611 | 0.115129 | standard |
| 7.40192 | 0.0581994 | standard |
| 7.43124 | 0.087027 | standard |
| 7.47484 | 0.386411 | standard |
| 7.49616 | 0.235736 | standard |
| 7.52376 | 0.240226 | standard |
| 7.55158 | 0.164807 | standard |
| 7.57382 | 0.207924 | standard |
| 8.05336 | 0.306103 | standard |
| 8.07391 | 0.216436 | standard |
| 8.10286 | 0.252231 | standard |
| 8.12989 | 0.196191 | standard |
| 8.15208 | 0.255476 | standard |
| 8.29167 | 0.943379 | standard |
| 9.94184 | 1.0 | standard |
| -0.996582 | 2.9125e-05 | standard |
| 7.13351 | 0.0605533 | standard |
| 7.20362 | 0.424073 | standard |
| 7.24028 | 0.579787 | standard |
| 7.27857 | 0.587478 | standard |
| 7.34729 | 0.108896 | standard |
| 7.41105 | 0.0455622 | standard |
| 7.43885 | 0.0788861 | standard |
| 7.47858 | 0.377832 | standard |
| 7.49637 | 0.239573 | standard |
| 7.52182 | 0.225118 | standard |
| 7.54861 | 0.170539 | standard |
| 7.56734 | 0.215376 | standard |
| 8.0579 | 0.301396 | standard |
| 8.07546 | 0.217255 | standard |
| 8.10226 | 0.240724 | standard |
| 8.12767 | 0.197989 | standard |
| 8.14664 | 0.257669 | standard |
| 8.29168 | 0.942292 | standard |
| 9.94184 | 1.0 | standard |
| -0.920606 | 7.125e-06 | standard |
| 7.18047 | 0.0828374 | standard |
| 7.21211 | 0.279004 | standard |
| 7.21886 | 0.315469 | standard |
| 7.23091 | 0.323662 | standard |
| 7.24292 | 0.601027 | standard |
| 7.25672 | 0.368684 | standard |
| 7.26854 | 0.377881 | standard |
| 7.30627 | 0.108119 | standard |
| 7.44814 | 0.0136804 | standard |
| 7.47074 | 0.0390776 | standard |
| 7.49705 | 0.36217 | standard |
| 7.54028 | 0.2768 | standard |
| 7.5661 | 0.0261871 | standard |
| 8.05576 | 0.0324351 | standard |
| 8.07889 | 0.30519 | standard |
| 8.1227 | 0.280936 | standard |
| 8.29172 | 0.942842 | standard |
| 9.94184 | 1.0 | standard |
| -0.800788 | 3.125e-06 | standard |
| 7.19551 | 0.101548 | standard |
| 7.21745 | 0.287406 | standard |
| 7.22114 | 0.308363 | standard |
| 7.24115 | 0.544254 | standard |
| 7.2464 | 0.541775 | standard |
| 7.26731 | 0.367507 | standard |
| 7.29237 | 0.126421 | standard |
| 7.47785 | 0.017568 | standard |
| 7.50388 | 0.38243 | standard |
| 7.53182 | 0.324837 | standard |
| 7.55766 | 0.0134283 | standard |
| 8.06224 | 0.015429 | standard |
| 8.08632 | 0.323639 | standard |
| 8.09002 | 0.308176 | standard |
| 8.1109 | 0.2904 | standard |
| 8.11487 | 0.304495 | standard |
| 8.13868 | 0.0148563 | standard |
| 8.29172 | 0.940212 | standard |
| 9.94184 | 1.0 | standard |
| -0.85425 | 2.125e-06 | standard |
| 7.20282 | 0.116246 | standard |
| 7.21963 | 0.31033 | standard |
| 7.22221 | 0.319439 | standard |
| 7.23865 | 0.310596 | standard |
| 7.24236 | 0.334427 | standard |
| 7.24642 | 0.340008 | standard |
| 7.26644 | 0.386156 | standard |
| 7.28545 | 0.145469 | standard |
| 7.47964 | 0.00842602 | standard |
| 7.50759 | 0.415114 | standard |
| 7.52756 | 0.365519 | standard |
| 8.09021 | 0.343184 | standard |
| 8.10915 | 0.325279 | standard |
| 8.11084 | 0.328267 | standard |
| 8.29172 | 0.937831 | standard |
| 9.94184 | 1.0 | standard |
| -0.325686 | 1.125e-06 | standard |
| 7.20705 | 0.129173 | standard |
| 7.22102 | 0.332781 | standard |
| 7.22258 | 0.33555 | standard |
| 7.2364 | 0.27768 | standard |
| 7.23841 | 0.268594 | standard |
| 7.25085 | 0.307853 | standard |
| 7.26591 | 0.409727 | standard |
| 7.28122 | 0.157823 | standard |
| 7.50956 | 0.435878 | standard |
| 7.52536 | 0.392956 | standard |
| 8.09281 | 0.352518 | standard |
| 8.10807 | 0.352525 | standard |
| 8.29167 | 0.942197 | standard |
| 9.94184 | 1.0 | standard |
| -0.616004 | 1.125e-06 | standard |
| 7.20984 | 0.138139 | standard |
| 7.22175 | 0.339056 | standard |
| 7.22291 | 0.340965 | standard |
| 7.23469 | 0.261157 | standard |
| 7.23612 | 0.253811 | standard |
| 7.25276 | 0.296492 | standard |
| 7.26556 | 0.415355 | standard |
| 7.27837 | 0.166786 | standard |
| 7.51073 | 0.444326 | standard |
| 7.52406 | 0.415807 | standard |
| 8.09402 | 0.362637 | standard |
| 8.10677 | 0.362641 | standard |
| 8.29172 | 0.933165 | standard |
| 9.94184 | 1.0 | standard |
| -0.870318 | 1.125e-06 | standard |
| 7.2118 | 0.147339 | standard |
| 7.22232 | 0.350386 | standard |
| 7.22293 | 0.350835 | standard |
| 7.23345 | 0.256602 | standard |
| 7.25432 | 0.282005 | standard |
| 7.26531 | 0.430584 | standard |
| 7.27632 | 0.173348 | standard |
| 7.51165 | 0.456537 | standard |
| 7.52309 | 0.423327 | standard |
| 8.09481 | 0.371412 | standard |
| 8.10595 | 0.366579 | standard |
| 8.29172 | 0.944299 | standard |
| 9.94184 | 1.0 | standard |
| -0.984779 | 1.125e-06 | standard |
| 7.21262 | 0.149408 | standard |
| 7.22308 | 0.354623 | standard |
| 7.23282 | 0.250208 | standard |
| 7.25488 | 0.285095 | standard |
| 7.2652 | 0.427144 | standard |
| 7.27556 | 0.181091 | standard |
| 7.512 | 0.457906 | standard |
| 7.52275 | 0.426649 | standard |
| 8.09525 | 0.369693 | standard |
| 8.10549 | 0.36431 | standard |
| 8.29172 | 0.936565 | standard |
| 9.94184 | 1.0 | standard |
| 7.21333 | 0.151703 | standard |
| 7.22297 | 0.36625 | standard |
| 7.2323 | 0.245378 | standard |
| 7.25548 | 0.275474 | standard |
| 7.26515 | 0.431754 | standard |
| 7.27482 | 0.185389 | standard |
| 7.51227 | 0.455059 | standard |
| 7.52237 | 0.425824 | standard |
| 8.09544 | 0.368894 | standard |
| 8.10526 | 0.374662 | standard |
| 8.29167 | 0.946421 | standard |
| 9.94184 | 1.0 | standard |
| 7.2146 | 0.152757 | standard |
| 7.22316 | 0.359677 | standard |
| 7.23149 | 0.239655 | standard |
| 7.25639 | 0.282714 | standard |
| 7.26505 | 0.44443 | standard |
| 7.27363 | 0.184619 | standard |
| 7.51282 | 0.45175 | standard |
| 7.52183 | 0.425782 | standard |
| 8.09599 | 0.372043 | standard |
| 8.10466 | 0.372356 | standard |
| 8.29172 | 0.952583 | standard |
| 9.94184 | 1.0 | standard |
| 7.21509 | 0.155761 | standard |
| 7.22314 | 0.364122 | standard |
| 7.2311 | 0.238751 | standard |
| 7.25679 | 0.276259 | standard |
| 7.26499 | 0.44649 | standard |
| 7.2732 | 0.189279 | standard |
| 7.51307 | 0.458541 | standard |
| 7.52158 | 0.433492 | standard |
| 8.0962 | 0.379159 | standard |
| 8.10448 | 0.372486 | standard |
| 8.29172 | 0.947444 | standard |
| 9.94184 | 1.0 | standard |
| 7.21547 | 0.159117 | standard |
| 7.22315 | 0.369842 | standard |
| 7.23082 | 0.238958 | standard |
| 7.25718 | 0.270156 | standard |
| 7.26495 | 0.434355 | standard |
| 7.2727 | 0.188746 | standard |
| 7.51326 | 0.451848 | standard |
| 7.52138 | 0.42835 | standard |
| 8.09644 | 0.377427 | standard |
| 8.10424 | 0.377427 | standard |
| 8.29172 | 0.94209 | standard |
| 9.94184 | 1.0 | standard |
| 7.2162 | 0.161296 | standard |
| 7.2232 | 0.369534 | standard |
| 7.23019 | 0.233515 | standard |
| 7.25782 | 0.268224 | standard |
| 7.2649 | 0.43939 | standard |
| 7.27196 | 0.19353 | standard |
| 7.51361 | 0.455183 | standard |
| 7.52099 | 0.448455 | standard |
| 8.09679 | 0.375819 | standard |
| 8.10388 | 0.379928 | standard |
| 8.29172 | 0.930763 | standard |
| 9.94184 | 1.0 | standard |
| 7.217 | 0.158636 | standard |
| 7.21747 | 0.160905 | standard |
| 7.22333 | 0.377217 | standard |
| 7.2293 | 0.230155 | standard |
| 7.25881 | 0.27097 | standard |
| 7.2648 | 0.456566 | standard |
| 7.27078 | 0.205437 | standard |
| 7.51415 | 0.451942 | standard |
| 7.52039 | 0.433683 | standard |
| 8.09733 | 0.381448 | standard |
| 8.10336 | 0.381448 | standard |
| 8.29167 | 0.937662 | standard |
| 9.94184 | 1.0 | standard |