3-(1H-pyrrol-1-yl)pyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04475 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8N2/c1-2-7-11(6-1)9-4-3-5-10-8-9/h1-8H | |
| Note 1 | 15?16 | |
| Note 2 | 12,13?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(1H-pyrrol-1-yl)pyridine | 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 | |
|---|---|---|---|---|---|---|---|---|
| 12 | 6.463 | 7.0 | 0 | 0 | 0 | 2.351 | 2.174 | 0 |
| 13 | 0 | 6.463 | 0 | 0 | 0 | 2.174 | 2.351 | 0 |
| 14 | 0 | 0 | 7.562 | 6.788 | 6.788 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 8.435 | 1.371 | 0 | 0 | 2.167 |
| 16 | 0 | 0 | 0 | 0 | 7.987 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.325 | 1.5 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.325 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.737 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.45968 | 0.599179 | standard |
| 6.46317 | 1.0 | standard |
| 6.46667 | 0.599179 | standard |
| 7.32166 | 0.598991 | standard |
| 7.32515 | 0.999328 | standard |
| 7.32864 | 0.598994 | standard |
| 7.55096 | 0.223922 | standard |
| 7.56226 | 0.439011 | standard |
| 7.57355 | 0.226751 | standard |
| 7.98086 | 0.307943 | standard |
| 7.98232 | 0.310371 | standard |
| 7.99207 | 0.301407 | standard |
| 7.99373 | 0.29859 | standard |
| 8.42905 | 0.249825 | standard |
| 8.44025 | 0.249826 | standard |
| 8.73496 | 0.508934 | standard |
| 8.73828 | 0.508931 | standard |
| 6.41014 | 0.5361 | standard |
| 6.46155 | 0.965817 | standard |
| 6.5142 | 0.635313 | standard |
| 7.27422 | 0.647287 | standard |
| 7.32716 | 1.0 | standard |
| 7.37598 | 0.657516 | standard |
| 7.53878 | 0.395908 | standard |
| 7.70305 | 0.370725 | standard |
| 7.90387 | 0.356726 | standard |
| 7.93623 | 0.422449 | standard |
| 8.06969 | 0.2064 | standard |
| 8.10244 | 0.185256 | standard |
| 8.36289 | 0.304411 | standard |
| 8.48072 | 0.154534 | standard |
| 8.5255 | 0.227686 | standard |
| 8.5626 | 0.186147 | standard |
| 8.71377 | 0.563663 | standard |
| 8.76296 | 0.43371 | standard |
| 6.4278 | 0.563921 | standard |
| 6.46245 | 0.993427 | standard |
| 6.49758 | 0.632677 | standard |
| 7.29076 | 0.636986 | standard |
| 7.32589 | 1.0 | standard |
| 7.36057 | 0.574955 | standard |
| 7.43884 | 0.196507 | standard |
| 7.55151 | 0.421692 | standard |
| 7.66305 | 0.323861 | standard |
| 7.93005 | 0.35518 | standard |
| 7.94793 | 0.388946 | standard |
| 8.04085 | 0.233085 | standard |
| 8.05948 | 0.222544 | standard |
| 8.38432 | 0.287716 | standard |
| 8.49502 | 0.229675 | standard |
| 8.72073 | 0.549753 | standard |
| 8.75406 | 0.464956 | standard |
| 6.43668 | 0.572726 | standard |
| 6.46276 | 0.996398 | standard |
| 6.48913 | 0.624424 | standard |
| 7.29927 | 0.627613 | standard |
| 7.32554 | 1.00001 | standard |
| 7.3516 | 0.577114 | standard |
| 7.47187 | 0.182631 | standard |
| 7.5562 | 0.429256 | standard |
| 7.64035 | 0.297563 | standard |
| 7.94338 | 0.347502 | standard |
| 7.95576 | 0.369002 | standard |
| 8.02684 | 0.250533 | standard |
| 8.03961 | 0.243354 | standard |
| 8.39604 | 0.276256 | standard |
| 8.47959 | 0.23189 | standard |
| 8.72451 | 0.538971 | standard |
| 8.74962 | 0.47599 | standard |
| 6.43968 | 0.576246 | standard |
| 6.46284 | 0.997798 | standard |
| 6.48624 | 0.622316 | standard |
| 7.30203 | 0.623892 | standard |
| 7.32546 | 1.00001 | standard |
| 7.34866 | 0.57897 | standard |
| 7.48246 | 0.183896 | standard |
| 7.55749 | 0.431604 | standard |
| 7.63242 | 0.288997 | standard |
| 7.94787 | 0.343663 | standard |
| 7.95872 | 0.361573 | standard |
| 8.0222 | 0.257396 | standard |
| 8.03331 | 0.250623 | standard |
| 8.39999 | 0.272327 | standard |
| 8.47425 | 0.233795 | standard |
| 8.7258 | 0.535755 | standard |
| 8.74814 | 0.479851 | standard |
| 6.44204 | 0.578502 | standard |
| 6.46291 | 0.998202 | standard |
| 6.48397 | 0.619938 | standard |
| 7.3043 | 0.620874 | standard |
| 7.32542 | 1.0 | standard |
| 7.34623 | 0.581391 | standard |
| 7.49085 | 0.185912 | standard |
| 7.55842 | 0.433081 | standard |
| 7.62593 | 0.282143 | standard |
| 7.9515 | 0.339899 | standard |
| 7.96116 | 0.354552 | standard |
| 8.01856 | 0.262297 | standard |
| 8.0283 | 0.256422 | standard |
| 8.40325 | 0.268787 | standard |
| 8.47028 | 0.23454 | standard |
| 8.72686 | 0.532825 | standard |
| 8.74699 | 0.48259 | standard |
| 6.45258 | 0.59921 | standard |
| 6.46307 | 0.999046 | standard |
| 6.47363 | 0.598104 | standard |
| 7.31471 | 0.599704 | standard |
| 7.3252 | 1.0 | standard |
| 7.33569 | 0.599777 | standard |
| 7.52753 | 0.204158 | standard |
| 7.56142 | 0.437725 | standard |
| 7.59526 | 0.251162 | standard |
| 7.96869 | 0.32729 | standard |
| 7.97327 | 0.33046 | standard |
| 8.00243 | 0.285038 | standard |
| 8.00702 | 0.281465 | standard |
| 8.41832 | 0.256949 | standard |
| 8.45189 | 0.242824 | standard |
| 8.73166 | 0.516738 | standard |
| 8.74179 | 0.498 | standard |
| 6.45613 | 0.599242 | standard |
| 6.46312 | 0.999988 | standard |
| 6.47012 | 0.599242 | standard |
| 7.31816 | 0.599422 | standard |
| 7.32515 | 1.00018 | standard |
| 7.33214 | 0.599443 | standard |
| 7.53937 | 0.213311 | standard |
| 7.56196 | 0.438753 | standard |
| 7.58455 | 0.238705 | standard |
| 7.97475 | 0.321517 | standard |
| 7.97767 | 0.324136 | standard |
| 7.99725 | 0.293605 | standard |
| 8.00017 | 0.290723 | standard |
| 8.4236 | 0.248998 | standard |
| 8.44597 | 0.246031 | standard |
| 8.73329 | 0.509332 | standard |
| 8.74005 | 0.50516 | standard |
| 6.45793 | 0.59928 | standard |
| 6.46317 | 1.0 | standard |
| 6.46842 | 0.59928 | standard |
| 7.31991 | 0.599258 | standard |
| 7.32515 | 0.999788 | standard |
| 7.3304 | 0.599267 | standard |
| 7.54521 | 0.219165 | standard |
| 7.56216 | 0.436816 | standard |
| 7.5791 | 0.233574 | standard |
| 7.97779 | 0.313488 | standard |
| 7.98008 | 0.316953 | standard |
| 7.99465 | 0.297484 | standard |
| 7.99694 | 0.293574 | standard |
| 8.42629 | 0.250692 | standard |
| 8.44311 | 0.250695 | standard |
| 8.73412 | 0.506523 | standard |
| 8.73922 | 0.50655 | standard |
| 6.45893 | 0.597 | standard |
| 6.46317 | 0.999691 | standard |
| 6.46735 | 0.599796 | standard |
| 7.32097 | 0.600374 | standard |
| 7.32515 | 1.00049 | standard |
| 7.32933 | 0.600379 | standard |
| 7.54868 | 0.220421 | standard |
| 7.56226 | 0.439147 | standard |
| 7.57583 | 0.230643 | standard |
| 7.97964 | 0.311193 | standard |
| 7.98147 | 0.313785 | standard |
| 7.99317 | 0.300121 | standard |
| 7.995 | 0.297403 | standard |
| 8.4279 | 0.248417 | standard |
| 8.44135 | 0.248603 | standard |
| 8.73458 | 0.506748 | standard |
| 8.73866 | 0.506745 | standard |
| 6.45968 | 0.599182 | standard |
| 6.46317 | 1.0 | standard |
| 6.46667 | 0.599182 | standard |
| 7.32166 | 0.598994 | standard |
| 7.32515 | 0.999328 | standard |
| 7.32864 | 0.598997 | standard |
| 7.55096 | 0.223921 | standard |
| 7.56226 | 0.43901 | standard |
| 7.57355 | 0.226751 | standard |
| 7.98086 | 0.307944 | standard |
| 7.98232 | 0.310372 | standard |
| 7.99207 | 0.301408 | standard |
| 7.99373 | 0.298591 | standard |
| 8.42905 | 0.249826 | standard |
| 8.44025 | 0.249827 | standard |
| 8.73496 | 0.508934 | standard |
| 8.73828 | 0.508931 | standard |
| 6.46012 | 0.596119 | standard |
| 6.46317 | 1.0 | standard |
| 6.46616 | 0.59987 | standard |
| 7.32216 | 0.600785 | standard |
| 7.32515 | 1.00074 | standard |
| 7.32814 | 0.600787 | standard |
| 7.55264 | 0.224315 | standard |
| 7.56236 | 0.439569 | standard |
| 7.57197 | 0.226933 | standard |
| 7.98178 | 0.306108 | standard |
| 7.98308 | 0.308702 | standard |
| 7.99146 | 0.305444 | standard |
| 7.99276 | 0.302821 | standard |
| 8.42983 | 0.250023 | standard |
| 8.43947 | 0.250024 | standard |
| 8.73524 | 0.508913 | standard |
| 8.7381 | 0.508911 | standard |
| 6.46037 | 0.597223 | standard |
| 6.46317 | 1.0 | standard |
| 6.46592 | 0.602453 | standard |
| 7.32235 | 0.599834 | standard |
| 7.32512 | 0.997166 | standard |
| 7.32796 | 0.595278 | standard |
| 7.55334 | 0.223924 | standard |
| 7.56236 | 0.438482 | standard |
| 7.57137 | 0.226189 | standard |
| 7.98219 | 0.31013 | standard |
| 7.98327 | 0.312426 | standard |
| 7.99113 | 0.302617 | standard |
| 7.9924 | 0.299928 | standard |
| 8.43017 | 0.250064 | standard |
| 8.43919 | 0.245294 | standard |
| 8.73533 | 0.507344 | standard |
| 8.73801 | 0.507342 | standard |
| 6.46049 | 0.594364 | standard |
| 6.46318 | 1.00001 | standard |
| 6.46573 | 0.6042 | standard |
| 7.32254 | 0.601749 | standard |
| 7.32512 | 0.998947 | standard |
| 7.32778 | 0.596832 | standard |
| 7.55383 | 0.225126 | standard |
| 7.56236 | 0.437891 | standard |
| 7.57078 | 0.22641 | standard |
| 7.98241 | 0.300927 | standard |
| 7.98364 | 0.304294 | standard |
| 7.99095 | 0.309895 | standard |
| 7.99198 | 0.306976 | standard |
| 8.4305 | 0.247424 | standard |
| 8.4388 | 0.247425 | standard |
| 8.73543 | 0.508845 | standard |
| 8.73792 | 0.508852 | standard |
| 6.46089 | 0.601608 | standard |
| 6.46317 | 1.0 | standard |
| 6.46546 | 0.601608 | standard |
| 7.32281 | 0.600782 | standard |
| 7.3251 | 0.995469 | standard |
| 7.32751 | 0.589959 | standard |
| 7.55482 | 0.224546 | standard |
| 7.56236 | 0.437594 | standard |
| 7.56989 | 0.224541 | standard |
| 7.98303 | 0.308035 | standard |
| 7.98391 | 0.310262 | standard |
| 7.99053 | 0.310262 | standard |
| 7.99141 | 0.308035 | standard |
| 8.43092 | 0.247797 | standard |
| 8.43838 | 0.247798 | standard |
| 8.73552 | 0.507275 | standard |
| 8.73773 | 0.507274 | standard |
| 6.46097 | 0.599125 | standard |
| 6.46317 | 0.999981 | standard |
| 6.46538 | 0.599125 | standard |
| 7.3229 | 0.599143 | standard |
| 7.3251 | 1.0 | standard |
| 7.32731 | 0.599143 | standard |
| 7.55522 | 0.225242 | standard |
| 7.56236 | 0.438957 | standard |
| 7.56949 | 0.225238 | standard |
| 7.98316 | 0.301805 | standard |
| 7.98417 | 0.304622 | standard |
| 7.99027 | 0.304622 | standard |
| 7.99128 | 0.301804 | standard |
| 8.43113 | 0.245592 | standard |
| 8.43817 | 0.245592 | standard |
| 8.73561 | 0.507285 | standard |
| 8.73773 | 0.507284 | standard |
| 6.46105 | 0.594353 | standard |
| 6.46317 | 0.994678 | standard |
| 6.46529 | 0.594353 | standard |
| 7.32311 | 0.608088 | standard |
| 7.3251 | 1.00001 | standard |
| 7.32722 | 0.5953 | standard |
| 7.55562 | 0.224605 | standard |
| 7.56236 | 0.437494 | standard |
| 7.56919 | 0.22434 | standard |
| 7.98336 | 0.302938 | standard |
| 7.98427 | 0.305547 | standard |
| 7.99017 | 0.305547 | standard |
| 7.99108 | 0.302938 | standard |
| 8.43126 | 0.246244 | standard |
| 8.43804 | 0.246244 | standard |
| 8.7356 | 0.504701 | standard |
| 8.73764 | 0.5047 | standard |
| 6.46151 | 0.591857 | standard |
| 6.46318 | 1.00001 | standard |
| 6.46472 | 0.608 | standard |
| 7.32356 | 0.608009 | standard |
| 7.3251 | 1.00002 | standard |
| 7.32677 | 0.591868 | standard |
| 7.5572 | 0.225275 | standard |
| 7.56236 | 0.438657 | standard |
| 7.56761 | 0.22493 | standard |
| 7.98435 | 0.313985 | standard |
| 7.98486 | 0.316139 | standard |
| 7.98942 | 0.30382 | standard |
| 7.99015 | 0.301133 | standard |
| 8.43204 | 0.247353 | standard |
| 8.43728 | 0.250232 | standard |
| 8.73588 | 0.505269 | standard |
| 8.73746 | 0.505269 | standard |