1H-pyrrolo[2,3-b]pyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02489 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9) | |
| Note 1 | 11?13 | |
| Note 2 | 12?14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1H-pyrrolo[2,3-b]pyridine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|
| 10 | 7.191 | 8.386 | 0 | 5.188 | 0 |
| 11 | 0 | 8.122 | 0 | 1.606 | 0 |
| 12 | 0 | 0 | 7.482 | 0 | 3.571 |
| 13 | 0 | 0 | 0 | 8.226 | 0 |
| 14 | 0 | 0 | 0 | 0 | 6.597 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.59423 | 1.00027 | standard |
| 6.60012 | 1.00027 | standard |
| 7.17941 | 0.491982 | standard |
| 7.18806 | 0.530766 | standard |
| 7.19335 | 0.53077 | standard |
| 7.202 | 0.49199 | standard |
| 7.47927 | 1.00034 | standard |
| 7.48516 | 1.00034 | standard |
| 8.11403 | 0.609255 | standard |
| 8.11617 | 0.629146 | standard |
| 8.12799 | 0.613601 | standard |
| 8.13014 | 0.625129 | standard |
| 8.22033 | 0.641841 | standard |
| 8.22251 | 0.64542 | standard |
| 8.22889 | 0.660679 | standard |
| 8.23105 | 0.62592 | standard |
| 6.55085 | 0.805468 | standard |
| 6.63924 | 0.956158 | standard |
| 7.00681 | 0.318781 | standard |
| 7.13333 | 0.41735 | standard |
| 7.21734 | 0.507585 | standard |
| 7.34418 | 0.662143 | standard |
| 7.43989 | 1.0 | standard |
| 7.52839 | 0.822557 | standard |
| 8.0446 | 0.827633 | standard |
| 8.15106 | 0.820379 | standard |
| 8.19345 | 0.692602 | standard |
| 8.26615 | 0.980862 | standard |
| 6.56679 | 0.823022 | standard |
| 6.62566 | 0.923057 | standard |
| 7.07117 | 0.34698 | standard |
| 7.1568 | 0.432665 | standard |
| 7.21092 | 0.48884 | standard |
| 7.29646 | 0.54583 | standard |
| 7.45371 | 0.932435 | standard |
| 7.51259 | 0.829218 | standard |
| 8.06802 | 0.717156 | standard |
| 8.17846 | 1.0 | standard |
| 8.20218 | 0.992589 | standard |
| 8.25836 | 0.655478 | standard |
| 6.57453 | 0.719702 | standard |
| 6.61868 | 0.784711 | standard |
| 7.10226 | 0.31467 | standard |
| 7.1668 | 0.380206 | standard |
| 7.20687 | 0.415666 | standard |
| 7.27146 | 0.440131 | standard |
| 7.46061 | 0.788371 | standard |
| 7.50476 | 0.722518 | standard |
| 8.06532 | 0.474684 | standard |
| 8.0806 | 0.576078 | standard |
| 8.18603 | 1.0 | standard |
| 8.25043 | 0.529131 | standard |
| 6.57717 | 0.911141 | standard |
| 6.61642 | 0.984049 | standard |
| 7.11246 | 0.403377 | standard |
| 7.16994 | 0.482008 | standard |
| 7.2054 | 0.521493 | standard |
| 7.26283 | 0.543193 | standard |
| 7.46297 | 0.98749 | standard |
| 7.50221 | 0.913898 | standard |
| 8.07115 | 0.597029 | standard |
| 8.08491 | 0.709449 | standard |
| 8.18645 | 1.0 | standard |
| 8.24757 | 0.657071 | standard |
| 6.57923 | 0.930462 | standard |
| 6.61455 | 0.99728 | standard |
| 7.12058 | 0.41616 | standard |
| 7.17229 | 0.492436 | standard |
| 7.20422 | 0.528403 | standard |
| 7.25599 | 0.543652 | standard |
| 7.46483 | 1.0 | standard |
| 7.50016 | 0.932709 | standard |
| 8.07582 | 0.604674 | standard |
| 8.08845 | 0.707558 | standard |
| 8.17363 | 0.735225 | standard |
| 8.19314 | 0.808396 | standard |
| 8.20642 | 0.666871 | standard |
| 8.24538 | 0.66112 | standard |
| 8.25774 | 0.550695 | standard |
| 6.58825 | 0.965226 | standard |
| 6.60591 | 0.999395 | standard |
| 7.15623 | 0.452294 | standard |
| 7.18219 | 0.51196 | standard |
| 7.19805 | 0.530052 | standard |
| 7.22399 | 0.516683 | standard |
| 7.47338 | 1.0 | standard |
| 7.49104 | 0.965783 | standard |
| 8.09839 | 0.611261 | standard |
| 8.10478 | 0.663318 | standard |
| 8.14015 | 0.565954 | standard |
| 8.14672 | 0.607757 | standard |
| 8.20975 | 0.667287 | standard |
| 8.21628 | 0.63785 | standard |
| 8.23544 | 0.653495 | standard |
| 8.24185 | 0.588861 | standard |
| 6.59129 | 0.999833 | standard |
| 6.60306 | 0.999836 | standard |
| 7.16792 | 0.477832 | standard |
| 7.18522 | 0.516998 | standard |
| 7.1958 | 0.543055 | standard |
| 7.21309 | 0.506316 | standard |
| 7.47633 | 1.0001 | standard |
| 7.4881 | 1.00008 | standard |
| 8.10613 | 0.619664 | standard |
| 8.11041 | 0.655697 | standard |
| 8.13406 | 0.590119 | standard |
| 8.13835 | 0.616815 | standard |
| 8.21501 | 0.65137 | standard |
| 8.21937 | 0.639013 | standard |
| 8.23213 | 0.669097 | standard |
| 8.23644 | 0.618821 | standard |
| 6.59276 | 1.00019 | standard |
| 6.60159 | 1.00019 | standard |
| 7.17367 | 0.481316 | standard |
| 7.18669 | 0.521521 | standard |
| 7.19452 | 0.54102 | standard |
| 7.20754 | 0.502662 | standard |
| 7.4778 | 1.00034 | standard |
| 7.48663 | 1.00033 | standard |
| 8.11001 | 0.615862 | standard |
| 8.1133 | 0.644264 | standard |
| 8.13104 | 0.60021 | standard |
| 8.13418 | 0.618953 | standard |
| 8.21769 | 0.649032 | standard |
| 8.22088 | 0.644208 | standard |
| 8.23057 | 0.666705 | standard |
| 8.23373 | 0.625285 | standard |
| 6.59364 | 1.00024 | standard |
| 6.60071 | 1.00024 | standard |
| 7.17713 | 0.492148 | standard |
| 7.18747 | 0.530686 | standard |
| 7.19384 | 0.530693 | standard |
| 7.20418 | 0.492163 | standard |
| 7.47868 | 1.00034 | standard |
| 7.48574 | 1.00033 | standard |
| 8.11239 | 0.603553 | standard |
| 8.11505 | 0.627077 | standard |
| 8.12913 | 0.608169 | standard |
| 8.13179 | 0.623084 | standard |
| 8.2193 | 0.646571 | standard |
| 8.22185 | 0.646789 | standard |
| 8.2295 | 0.658753 | standard |
| 8.23219 | 0.619881 | standard |
| 6.59423 | 1.00027 | standard |
| 6.60012 | 1.00027 | standard |
| 7.17941 | 0.491982 | standard |
| 7.18806 | 0.530767 | standard |
| 7.19335 | 0.530771 | standard |
| 7.202 | 0.49199 | standard |
| 7.47927 | 1.00034 | standard |
| 7.48516 | 1.00034 | standard |
| 8.11403 | 0.609258 | standard |
| 8.11617 | 0.629149 | standard |
| 8.12799 | 0.613604 | standard |
| 8.13014 | 0.625132 | standard |
| 8.22033 | 0.641843 | standard |
| 8.22251 | 0.645423 | standard |
| 8.22889 | 0.660683 | standard |
| 8.23105 | 0.625923 | standard |
| 6.59462 | 0.997838 | standard |
| 6.59973 | 0.997838 | standard |
| 7.181 | 0.491237 | standard |
| 7.18845 | 0.530474 | standard |
| 7.19296 | 0.530476 | standard |
| 7.20041 | 0.491242 | standard |
| 7.47966 | 1.00035 | standard |
| 7.48466 | 1.00035 | standard |
| 8.11518 | 0.611147 | standard |
| 8.11699 | 0.628728 | standard |
| 8.12704 | 0.605959 | standard |
| 8.129 | 0.615406 | standard |
| 8.22109 | 0.641052 | standard |
| 8.22294 | 0.646278 | standard |
| 8.22847 | 0.659278 | standard |
| 8.2303 | 0.627463 | standard |
| 6.59482 | 1.0003 | standard |
| 6.59953 | 1.0003 | standard |
| 7.18169 | 0.491772 | standard |
| 7.18865 | 0.531021 | standard |
| 7.19286 | 0.531368 | standard |
| 7.19972 | 0.492361 | standard |
| 7.47986 | 1.00034 | standard |
| 7.48457 | 1.00034 | standard |
| 8.11554 | 0.606394 | standard |
| 8.11732 | 0.623492 | standard |
| 8.12673 | 0.610824 | standard |
| 8.12851 | 0.619302 | standard |
| 8.22136 | 0.635667 | standard |
| 8.22316 | 0.642505 | standard |
| 8.22824 | 0.654953 | standard |
| 8.23004 | 0.622689 | standard |
| 6.59502 | 1.0003 | standard |
| 6.59943 | 1.0003 | standard |
| 7.18228 | 0.492226 | standard |
| 7.18875 | 0.531758 | standard |
| 7.19266 | 0.531398 | standard |
| 7.19922 | 0.491614 | standard |
| 7.47996 | 1.00034 | standard |
| 7.48437 | 1.00034 | standard |
| 8.11603 | 0.619891 | standard |
| 8.1176 | 0.624046 | standard |
| 8.1264 | 0.613405 | standard |
| 8.12812 | 0.608885 | standard |
| 8.22168 | 0.636635 | standard |
| 8.22327 | 0.655182 | standard |
| 8.22804 | 0.645245 | standard |
| 8.22978 | 0.624965 | standard |
| 6.59521 | 1.00031 | standard |
| 6.59914 | 1.00031 | standard |
| 7.18318 | 0.491995 | standard |
| 7.18894 | 0.530713 | standard |
| 7.19247 | 0.530714 | standard |
| 7.19823 | 0.491997 | standard |
| 7.48025 | 1.00034 | standard |
| 7.48417 | 1.00034 | standard |
| 8.11669 | 0.616847 | standard |
| 8.11812 | 0.621053 | standard |
| 8.12601 | 0.621085 | standard |
| 8.12743 | 0.616891 | standard |
| 8.22214 | 0.633626 | standard |
| 8.22359 | 0.652835 | standard |
| 8.22784 | 0.652817 | standard |
| 8.22928 | 0.633595 | standard |
| 6.59531 | 0.996905 | standard |
| 6.59904 | 0.996906 | standard |
| 7.18357 | 0.490463 | standard |
| 7.18904 | 0.529306 | standard |
| 7.19237 | 0.529306 | standard |
| 7.19784 | 0.490465 | standard |
| 7.48035 | 1.00039 | standard |
| 7.48398 | 1.00039 | standard |
| 8.11698 | 0.615637 | standard |
| 8.11833 | 0.619811 | standard |
| 8.1258 | 0.619839 | standard |
| 8.12714 | 0.615674 | standard |
| 8.22233 | 0.632319 | standard |
| 8.22369 | 0.651309 | standard |
| 8.22773 | 0.651293 | standard |
| 8.22909 | 0.632293 | standard |
| 6.59541 | 1.00032 | standard |
| 6.59894 | 1.00032 | standard |
| 7.18397 | 0.492043 | standard |
| 7.18914 | 0.529401 | standard |
| 7.19237 | 0.529401 | standard |
| 7.19754 | 0.492045 | standard |
| 7.48045 | 1.00034 | standard |
| 7.48398 | 1.00034 | standard |
| 8.11718 | 0.619528 | standard |
| 8.11843 | 0.623567 | standard |
| 8.1256 | 0.623591 | standard |
| 8.12685 | 0.619561 | standard |
| 8.22253 | 0.636688 | standard |
| 8.2238 | 0.655649 | standard |
| 8.22763 | 0.655635 | standard |
| 8.2289 | 0.636667 | standard |
| 6.5958 | 0.995695 | standard |
| 6.59855 | 0.995695 | standard |
| 7.18555 | 0.490525 | standard |
| 7.18953 | 0.528909 | standard |
| 7.19198 | 0.52891 | standard |
| 7.19595 | 0.490526 | standard |
| 7.48084 | 1.00039 | standard |
| 7.48349 | 1.00039 | standard |
| 8.11834 | 0.623845 | standard |
| 8.11925 | 0.627717 | standard |
| 8.12478 | 0.627728 | standard |
| 8.12569 | 0.623859 | standard |
| 8.22316 | 0.621282 | standard |
| 8.22424 | 0.641078 | standard |
| 8.22722 | 0.65779 | standard |
| 8.22814 | 0.640053 | standard |