1,3-Benzodioxole-5-carbonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02872 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,3-Benzodioxole-5-carbonitrile | 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 | |
|---|---|---|---|---|---|
| 12 | 7.361 | 9.07 | 1.475 | 0 | 0 |
| 13 | 0 | 6.995 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.207 | 0 | 0 |
| 15 | 0 | 0 | 0 | 6.095 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 6.095 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.09479 | 1.0 | standard |
| 6.98728 | 0.242819 | standard |
| 7.00245 | 0.263227 | standard |
| 7.20571 | 0.334528 | standard |
| 7.20754 | 0.334529 | standard |
| 7.35256 | 0.179782 | standard |
| 7.3542 | 0.180408 | standard |
| 7.36757 | 0.163974 | standard |
| 7.3694 | 0.163215 | standard |
| 6.09479 | 1.0 | standard |
| 6.85078 | 0.124983 | standard |
| 7.0749 | 0.39395 | standard |
| 7.2199 | 0.475337 | standard |
| 7.26428 | 0.399422 | standard |
| 7.494 | 0.096711 | standard |
| 6.09479 | 1.0 | standard |
| 6.90492 | 0.158895 | standard |
| 7.05512 | 0.35212 | standard |
| 7.21526 | 0.387445 | standard |
| 7.29147 | 0.280492 | standard |
| 7.44261 | 0.118165 | standard |
| 6.09479 | 1.0 | standard |
| 6.92998 | 0.180185 | standard |
| 7.04292 | 0.328846 | standard |
| 7.2133 | 0.365215 | standard |
| 7.30598 | 0.244746 | standard |
| 7.41925 | 0.130148 | standard |
| 7.43113 | 0.12058 | standard |
| 6.09479 | 1.0 | standard |
| 6.93796 | 0.187712 | standard |
| 7.03845 | 0.320776 | standard |
| 7.21254 | 0.360467 | standard |
| 7.31127 | 0.23478 | standard |
| 7.41191 | 0.134374 | standard |
| 7.42295 | 0.125005 | standard |
| 6.09479 | 1.0 | standard |
| 6.94425 | 0.195054 | standard |
| 7.03468 | 0.315629 | standard |
| 7.2026 | 0.330262 | standard |
| 7.21197 | 0.358722 | standard |
| 7.31553 | 0.226857 | standard |
| 7.40624 | 0.138168 | standard |
| 7.41612 | 0.129329 | standard |
| 6.09479 | 1.0 | standard |
| 6.97097 | 0.223321 | standard |
| 7.01628 | 0.284173 | standard |
| 7.20404 | 0.329801 | standard |
| 7.20939 | 0.343907 | standard |
| 7.33679 | 0.196475 | standard |
| 7.34205 | 0.188482 | standard |
| 7.3821 | 0.154524 | standard |
| 7.38737 | 0.148331 | standard |
| 6.09479 | 1.0 | standard |
| 6.97924 | 0.232981 | standard |
| 7.00949 | 0.2737 | standard |
| 7.2049 | 0.331777 | standard |
| 7.20845 | 0.341112 | standard |
| 7.34448 | 0.188019 | standard |
| 7.34795 | 0.183382 | standard |
| 7.37471 | 0.160617 | standard |
| 7.37817 | 0.155986 | standard |
| 6.09479 | 1.0 | standard |
| 6.98331 | 0.237864 | standard |
| 7.00602 | 0.268449 | standard |
| 7.20532 | 0.334833 | standard |
| 7.20797 | 0.338288 | standard |
| 7.34841 | 0.182262 | standard |
| 7.35107 | 0.180983 | standard |
| 7.3711 | 0.162288 | standard |
| 7.37376 | 0.160015 | standard |
| 6.09479 | 1.0 | standard |
| 6.98569 | 0.240852 | standard |
| 7.00383 | 0.265303 | standard |
| 7.20562 | 0.338565 | standard |
| 7.20764 | 0.339991 | standard |
| 7.35092 | 0.181434 | standard |
| 7.35293 | 0.180621 | standard |
| 7.36893 | 0.16266 | standard |
| 7.37112 | 0.161899 | standard |
| 6.09479 | 1.0 | standard |
| 6.98728 | 0.242819 | standard |
| 7.00245 | 0.263227 | standard |
| 7.20571 | 0.33453 | standard |
| 7.20754 | 0.334531 | standard |
| 7.35256 | 0.179783 | standard |
| 7.3542 | 0.18041 | standard |
| 7.36757 | 0.163975 | standard |
| 7.3694 | 0.163216 | standard |
| 6.09479 | 1.0 | standard |
| 6.98847 | 0.244318 | standard |
| 7.00136 | 0.26181 | standard |
| 7.20588 | 0.337258 | standard |
| 7.20737 | 0.337258 | standard |
| 7.35367 | 0.177277 | standard |
| 7.35516 | 0.177952 | standard |
| 7.36652 | 0.163275 | standard |
| 7.36818 | 0.162462 | standard |
| 6.09479 | 1.0 | standard |
| 6.98886 | 0.244862 | standard |
| 7.00096 | 0.261191 | standard |
| 7.20594 | 0.334464 | standard |
| 7.2074 | 0.334465 | standard |
| 7.35418 | 0.17916 | standard |
| 7.35545 | 0.179776 | standard |
| 7.36626 | 0.168707 | standard |
| 7.36754 | 0.168047 | standard |
| 6.09479 | 1.0 | standard |
| 6.98926 | 0.245389 | standard |
| 7.00056 | 0.260697 | standard |
| 7.20592 | 0.332738 | standard |
| 7.20733 | 0.332738 | standard |
| 7.3545 | 0.174189 | standard |
| 7.35592 | 0.174933 | standard |
| 7.3658 | 0.164838 | standard |
| 7.36721 | 0.164044 | standard |
| 6.09479 | 1.0 | standard |
| 6.9899 | 0.249151 | standard |
| 6.99997 | 0.256455 | standard |
| 7.20599 | 0.331879 | standard |
| 7.20726 | 0.33188 | standard |
| 7.35517 | 0.170914 | standard |
| 7.35644 | 0.17168 | standard |
| 7.36531 | 0.171255 | standard |
| 7.36641 | 0.170522 | standard |
| 6.09479 | 1.0 | standard |
| 6.99015 | 0.249772 | standard |
| 6.99977 | 0.256221 | standard |
| 7.20612 | 0.341706 | standard |
| 7.20713 | 0.341706 | standard |
| 7.35546 | 0.171243 | standard |
| 7.35664 | 0.172005 | standard |
| 7.36497 | 0.167753 | standard |
| 7.36616 | 0.16697 | standard |
| 6.09479 | 1.0 | standard |
| 6.99045 | 0.250004 | standard |
| 6.99947 | 0.256129 | standard |
| 7.20608 | 0.334488 | standard |
| 7.20717 | 0.334488 | standard |
| 7.35576 | 0.172046 | standard |
| 7.35684 | 0.172788 | standard |
| 7.36477 | 0.168727 | standard |
| 7.36586 | 0.167966 | standard |
| 6.09479 | 1.0 | standard |
| 6.99144 | 0.252957 | standard |
| 6.99848 | 0.252957 | standard |
| 7.20626 | 0.341017 | standard |
| 7.20699 | 0.341017 | standard |
| 7.35693 | 0.173272 | standard |
| 7.35766 | 0.173919 | standard |
| 7.36382 | 0.168192 | standard |
| 7.36473 | 0.167385 | standard |