3-Indoleacetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01609 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 | |
| Note 1 | added spin 21 for CDCl3 | |
| Note 2 | added spin 20 (NH) sample in CDCl3 | |
| Note 3 | split 20 for line width | |
| Note 4 | split 21 adjusted for intensity |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-indoleacetonitrile | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|
| 13 | 7.187 | 8.131 | 7.864 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 7.257 | 0 | 7.864 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 7.587 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.393 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.832 | -12.4 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.832 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.21 | 2.701 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.181 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.247 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.634751 | 1.125e-06 | standard |
| 3.83176 | 1.0 | standard |
| 7.17019 | 0.0889418 | standard |
| 7.18608 | 0.214343 | standard |
| 7.20204 | 0.1886 | standard |
| 7.20718 | 0.302449 | standard |
| 7.21246 | 0.289665 | standard |
| 7.24155 | 0.180666 | standard |
| 7.24713 | 0.500723 | standard |
| 7.25694 | 0.230593 | standard |
| 7.27301 | 0.105408 | standard |
| 7.38618 | 0.264451 | standard |
| 7.40169 | 0.21406 | standard |
| 7.57969 | 0.25775 | standard |
| 7.59516 | 0.239421 | standard |
| 8.18078 | 0.04357 | standard |
| -0.993805 | 0.000109125 | standard |
| 3.83176 | 1.0 | standard |
| 7.1818 | 0.418739 | standard |
| 7.24713 | 0.96243 | standard |
| 7.33186 | 0.425152 | standard |
| 7.392 | 0.23885 | standard |
| 7.51063 | 0.207789 | standard |
| 7.59087 | 0.111628 | standard |
| 7.70484 | 0.0890762 | standard |
| 7.8191 | 0.0319451 | standard |
| 8.17567 | 0.0433011 | standard |
| -0.996384 | 4.9125e-05 | standard |
| 3.83176 | 1.0 | standard |
| 7.04907 | 0.031937 | standard |
| 7.18847 | 0.397543 | standard |
| 7.24707 | 0.817467 | standard |
| 7.35007 | 0.269588 | standard |
| 7.45227 | 0.093929 | standard |
| 7.53251 | 0.18557 | standard |
| 7.59698 | 0.115448 | standard |
| 7.66127 | 0.110294 | standard |
| 7.73767 | 0.0223951 | standard |
| 8.18024 | 0.0419971 | standard |
| -0.967917 | 2.7125e-05 | standard |
| 3.83176 | 1.0 | standard |
| 7.07933 | 0.031504 | standard |
| 7.19469 | 0.404845 | standard |
| 7.24839 | 0.73429 | standard |
| 7.30171 | 0.142124 | standard |
| 7.35654 | 0.24747 | standard |
| 7.41147 | 0.0912241 | standard |
| 7.44298 | 0.0657653 | standard |
| 7.46644 | 0.067083 | standard |
| 7.54514 | 0.18005 | standard |
| 7.58856 | 0.098455 | standard |
| 7.64068 | 0.122518 | standard |
| 7.70067 | 0.0190521 | standard |
| 8.18083 | 0.0415561 | standard |
| -0.989838 | 2.2125e-05 | standard |
| 3.83176 | 1.0 | standard |
| 7.09018 | 0.0322803 | standard |
| 7.19622 | 0.393492 | standard |
| 7.22565 | 0.471982 | standard |
| 7.24753 | 0.710135 | standard |
| 7.311 | 0.098315 | standard |
| 7.36006 | 0.214796 | standard |
| 7.40311 | 0.0849102 | standard |
| 7.43773 | 0.0648625 | standard |
| 7.45505 | 0.0707571 | standard |
| 7.49307 | 0.0390573 | standard |
| 7.54955 | 0.181669 | standard |
| 7.58197 | 0.0934011 | standard |
| 7.60037 | 0.0853442 | standard |
| 7.63395 | 0.128974 | standard |
| 7.68926 | 0.0179803 | standard |
| 8.18083 | 0.0415011 | standard |
| -0.991821 | 1.8125e-05 | standard |
| 3.83176 | 1.0 | standard |
| 7.09907 | 0.033589 | standard |
| 7.19705 | 0.388579 | standard |
| 7.22288 | 0.459313 | standard |
| 7.24678 | 0.671845 | standard |
| 7.33303 | 0.112439 | standard |
| 7.36337 | 0.200709 | standard |
| 7.4126 | 0.070911 | standard |
| 7.43445 | 0.0689884 | standard |
| 7.44624 | 0.0735714 | standard |
| 7.49962 | 0.0338213 | standard |
| 7.5532 | 0.182753 | standard |
| 7.57768 | 0.0955854 | standard |
| 7.60307 | 0.0839626 | standard |
| 7.62869 | 0.135453 | standard |
| 7.68039 | 0.016908 | standard |
| 7.71585 | 0.00840412 | standard |
| 8.18103 | 0.0414951 | standard |
| -0.993012 | 5.125e-06 | standard |
| 3.83176 | 1.0 | standard |
| 7.14233 | 0.0559003 | standard |
| 7.18157 | 0.176353 | standard |
| 7.20347 | 0.326062 | standard |
| 7.21704 | 0.490861 | standard |
| 7.24724 | 0.511071 | standard |
| 7.25654 | 0.275035 | standard |
| 7.29771 | 0.0893268 | standard |
| 7.33239 | 0.0155036 | standard |
| 7.3777 | 0.233792 | standard |
| 7.41479 | 0.145974 | standard |
| 7.45945 | 0.00643425 | standard |
| 7.52457 | 0.008276 | standard |
| 7.56974 | 0.229463 | standard |
| 7.6067 | 0.195099 | standard |
| 7.65177 | 0.00659837 | standard |
| 8.18083 | 0.0421561 | standard |
| -0.720646 | 2.125e-06 | standard |
| 3.83176 | 1.0 | standard |
| 7.15799 | 0.0718329 | standard |
| 7.18443 | 0.193559 | standard |
| 7.20598 | 0.353697 | standard |
| 7.21369 | 0.358807 | standard |
| 7.23221 | 0.163949 | standard |
| 7.24717 | 0.497506 | standard |
| 7.25725 | 0.240271 | standard |
| 7.28403 | 0.0966003 | standard |
| 7.33274 | 0.004872 | standard |
| 7.38214 | 0.26252 | standard |
| 7.40735 | 0.185894 | standard |
| 7.57507 | 0.253262 | standard |
| 7.60032 | 0.225782 | standard |
| 8.18078 | 0.042772 | standard |
| -0.252288 | 1.125e-06 | standard |
| 3.83176 | 1.0 | standard |
| 7.16564 | 0.081615 | standard |
| 7.18552 | 0.205511 | standard |
| 7.20612 | 0.404184 | standard |
| 7.21308 | 0.300234 | standard |
| 7.23791 | 0.163528 | standard |
| 7.24714 | 0.496345 | standard |
| 7.25705 | 0.23324 | standard |
| 7.27712 | 0.10178 | standard |
| 7.38457 | 0.264903 | standard |
| 7.4038 | 0.205117 | standard |
| 7.57793 | 0.257315 | standard |
| 7.59714 | 0.235106 | standard |
| 8.18083 | 0.0431922 | standard |
| -0.635346 | 1.125e-06 | standard |
| 3.83176 | 1.0 | standard |
| 7.17019 | 0.0889487 | standard |
| 7.18608 | 0.214345 | standard |
| 7.20204 | 0.188557 | standard |
| 7.20718 | 0.302431 | standard |
| 7.21246 | 0.289661 | standard |
| 7.24155 | 0.18063 | standard |
| 7.24713 | 0.500717 | standard |
| 7.25694 | 0.230592 | standard |
| 7.27296 | 0.105622 | standard |
| 7.38618 | 0.264444 | standard |
| 7.40169 | 0.214068 | standard |
| 7.57969 | 0.257747 | standard |
| 7.59516 | 0.239422 | standard |
| 8.18083 | 0.0435704 | standard |
| -0.95175 | 1.125e-06 | standard |
| 3.83176 | 1.0 | standard |
| 7.17311 | 0.094386 | standard |
| 7.18637 | 0.220094 | standard |
| 7.19966 | 0.159105 | standard |
| 7.20766 | 0.289356 | standard |
| 7.21203 | 0.285971 | standard |
| 7.24711 | 0.511949 | standard |
| 7.25687 | 0.231209 | standard |
| 7.27019 | 0.1084 | standard |
| 7.38729 | 0.263665 | standard |
| 7.40028 | 0.220775 | standard |
| 7.58088 | 0.256904 | standard |
| 7.59384 | 0.242277 | standard |
| 8.18078 | 0.043825 | standard |
| 3.83176 | 1.0 | standard |
| 7.17519 | 0.0999305 | standard |
| 7.18658 | 0.22169 | standard |
| 7.1979 | 0.148734 | standard |
| 7.20797 | 0.285527 | standard |
| 7.21172 | 0.284201 | standard |
| 7.24706 | 0.543103 | standard |
| 7.25681 | 0.231932 | standard |
| 7.26826 | 0.110678 | standard |
| 7.38814 | 0.262888 | standard |
| 7.39926 | 0.22566 | standard |
| 7.58175 | 0.254231 | standard |
| 7.59295 | 0.245222 | standard |
| 8.18078 | 0.043999 | standard |
| 3.83176 | 1.0 | standard |
| 7.17598 | 0.101551 | standard |
| 7.18665 | 0.22538 | standard |
| 7.19725 | 0.145443 | standard |
| 7.2081 | 0.284584 | standard |
| 7.21159 | 0.283658 | standard |
| 7.24703 | 0.574099 | standard |
| 7.25678 | 0.233635 | standard |
| 7.26747 | 0.111602 | standard |
| 7.38843 | 0.262257 | standard |
| 7.39887 | 0.227342 | standard |
| 7.58215 | 0.253416 | standard |
| 7.59255 | 0.247322 | standard |
| 8.18078 | 0.044104 | standard |
| 3.83176 | 1.0 | standard |
| 7.17673 | 0.103159 | standard |
| 7.18672 | 0.227044 | standard |
| 7.19666 | 0.143514 | standard |
| 7.20821 | 0.283898 | standard |
| 7.21148 | 0.283208 | standard |
| 7.24709 | 0.606715 | standard |
| 7.25676 | 0.232084 | standard |
| 7.26677 | 0.112461 | standard |
| 7.38878 | 0.262125 | standard |
| 7.39855 | 0.228772 | standard |
| 7.58244 | 0.253383 | standard |
| 7.59221 | 0.24804 | standard |
| 8.18078 | 0.044178 | standard |
| 3.83176 | 1.0 | standard |
| 7.17791 | 0.106271 | standard |
| 7.18681 | 0.230732 | standard |
| 7.19566 | 0.140812 | standard |
| 7.20839 | 0.282994 | standard |
| 7.2113 | 0.282602 | standard |
| 7.24723 | 0.574704 | standard |
| 7.25675 | 0.232924 | standard |
| 7.26563 | 0.113739 | standard |
| 7.38928 | 0.261276 | standard |
| 7.39795 | 0.231274 | standard |
| 7.58299 | 0.253809 | standard |
| 7.59169 | 0.248914 | standard |
| 8.18078 | 0.044315 | standard |
| 3.83176 | 1.0 | standard |
| 7.17841 | 0.107347 | standard |
| 7.18681 | 0.230929 | standard |
| 7.19521 | 0.13951 | standard |
| 7.20847 | 0.282675 | standard |
| 7.21122 | 0.282367 | standard |
| 7.2472 | 0.545796 | standard |
| 7.25673 | 0.233979 | standard |
| 7.26519 | 0.114558 | standard |
| 7.38948 | 0.260904 | standard |
| 7.3977 | 0.232829 | standard |
| 7.58319 | 0.25263 | standard |
| 7.59141 | 0.250122 | standard |
| 8.18078 | 0.044357 | standard |
| 3.83176 | 1.0 | standard |
| 7.17886 | 0.109631 | standard |
| 7.18686 | 0.233692 | standard |
| 7.19482 | 0.138628 | standard |
| 7.20854 | 0.282403 | standard |
| 7.21116 | 0.282154 | standard |
| 7.24717 | 0.525956 | standard |
| 7.25671 | 0.235633 | standard |
| 7.26469 | 0.115225 | standard |
| 7.38967 | 0.260554 | standard |
| 7.39751 | 0.233798 | standard |
| 7.58338 | 0.254069 | standard |
| 7.59122 | 0.254068 | standard |
| 8.18078 | 0.044531 | standard |
| 3.83176 | 1.0 | standard |
| 7.17965 | 0.111162 | standard |
| 7.1869 | 0.234388 | standard |
| 7.19417 | 0.137669 | standard |
| 7.20866 | 0.282036 | standard |
| 7.21104 | 0.281866 | standard |
| 7.24715 | 0.508736 | standard |
| 7.24922 | 0.196855 | standard |
| 7.25668 | 0.234163 | standard |
| 7.264 | 0.116209 | standard |
| 7.39002 | 0.259237 | standard |
| 7.39711 | 0.23558 | standard |
| 7.58378 | 0.254095 | standard |
| 7.59087 | 0.253333 | standard |
| 8.18078 | 0.044607 | standard |
| 3.83176 | 1.0 | standard |
| 7.18079 | 0.113952 | standard |
| 7.18694 | 0.238626 | standard |
| 7.19308 | 0.135971 | standard |
| 7.20884 | 0.281543 | standard |
| 7.21085 | 0.281454 | standard |
| 7.24714 | 0.499258 | standard |
| 7.25048 | 0.152045 | standard |
| 7.25665 | 0.237628 | standard |
| 7.26281 | 0.117931 | standard |
| 7.39057 | 0.259129 | standard |
| 7.39656 | 0.237295 | standard |
| 7.58428 | 0.254016 | standard |
| 7.59032 | 0.254015 | standard |
| 8.18078 | 0.044727 | standard |