1,3-Dimethyl-1H-pyrazolo[3,4-b]pyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04097 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9N3/c1-6-7-4-3-5-9-8(7)11(2)10-6/h3-5H,1-2H3 | |
| Note 1 | 19?20 | |
| Note 2 | 12,13,14?15,16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,3-Dimethyl-1H-pyrazolo[3,4-b]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 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 12 | 2.555 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.555 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.555 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 4.008 | -14.0 | -14.0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 4.008 | -14.0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 4.008 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.256 | 9.347 | 4.741 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.29 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.532 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999916 | standard |
| 7.24438 | 0.0881181 | standard |
| 7.2522 | 0.0915972 | standard |
| 7.25993 | 0.0913932 | standard |
| 7.26775 | 0.088169 | standard |
| 8.28215 | 0.168474 | standard |
| 8.29772 | 0.168185 | standard |
| 8.52805 | 0.173821 | standard |
| 8.53585 | 0.173855 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999589 | standard |
| 7.06558 | 0.0648004 | standard |
| 7.18262 | 0.0779133 | standard |
| 7.2983 | 0.100223 | standard |
| 7.41525 | 0.117172 | standard |
| 8.18627 | 0.205591 | standard |
| 8.42151 | 0.165 | standard |
| 8.4753 | 0.209589 | standard |
| 8.59315 | 0.162331 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999788 | standard |
| 7.13218 | 0.072482 | standard |
| 7.21062 | 0.0821821 | standard |
| 7.28764 | 0.0981512 | standard |
| 7.36602 | 0.106874 | standard |
| 8.2179 | 0.193908 | standard |
| 8.37343 | 0.148035 | standard |
| 8.49401 | 0.186241 | standard |
| 8.57229 | 0.166035 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999813 | standard |
| 7.16436 | 0.0767697 | standard |
| 7.22339 | 0.0845101 | standard |
| 7.28097 | 0.097318 | standard |
| 7.33996 | 0.100846 | standard |
| 8.23475 | 0.187382 | standard |
| 8.35147 | 0.151886 | standard |
| 8.50318 | 0.18026 | standard |
| 8.56203 | 0.169145 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999543 | standard |
| 7.17496 | 0.0782513 | standard |
| 7.22744 | 0.085216 | standard |
| 7.27859 | 0.096875 | standard |
| 7.33105 | 0.09905 | standard |
| 8.24051 | 0.184966 | standard |
| 8.34433 | 0.153492 | standard |
| 8.5063 | 0.179009 | standard |
| 8.55868 | 0.170112 | standard |
| 2.55503 | 0.999739 | standard |
| 4.00811 | 1.0 | standard |
| 7.18327 | 0.0793541 | standard |
| 7.23051 | 0.085483 | standard |
| 7.2766 | 0.096512 | standard |
| 7.32382 | 0.097743 | standard |
| 8.24521 | 0.183295 | standard |
| 8.33863 | 0.154856 | standard |
| 8.50882 | 0.177824 | standard |
| 8.55596 | 0.1707 | standard |
| 2.55503 | 0.99996 | standard |
| 4.00811 | 1.0 | standard |
| 7.22031 | 0.0855324 | standard |
| 7.24398 | 0.0888796 | standard |
| 7.26697 | 0.0940882 | standard |
| 7.29063 | 0.090817 | standard |
| 8.26698 | 0.174039 | standard |
| 8.31369 | 0.163567 | standard |
| 8.52024 | 0.173833 | standard |
| 8.54386 | 0.173834 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999982 | standard |
| 7.2324 | 0.0875106 | standard |
| 7.24814 | 0.0908793 | standard |
| 7.2635 | 0.0921452 | standard |
| 7.27924 | 0.0887737 | standard |
| 8.27452 | 0.169891 | standard |
| 8.30565 | 0.166908 | standard |
| 8.52409 | 0.17378 | standard |
| 8.53986 | 0.173485 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.99975 | standard |
| 7.23834 | 0.0881095 | standard |
| 7.25022 | 0.0913503 | standard |
| 7.26172 | 0.0916414 | standard |
| 7.2736 | 0.0880895 | standard |
| 8.27829 | 0.168628 | standard |
| 8.30169 | 0.168166 | standard |
| 8.52607 | 0.173723 | standard |
| 8.53783 | 0.173774 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999442 | standard |
| 7.242 | 0.088334 | standard |
| 7.25141 | 0.0915682 | standard |
| 7.26063 | 0.0914354 | standard |
| 7.27013 | 0.0879015 | standard |
| 8.28057 | 0.168446 | standard |
| 8.29931 | 0.168126 | standard |
| 8.52726 | 0.173703 | standard |
| 8.53664 | 0.173638 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999312 | standard |
| 7.24438 | 0.0881581 | standard |
| 7.2522 | 0.0915242 | standard |
| 7.25993 | 0.0915392 | standard |
| 7.26775 | 0.088115 | standard |
| 8.28215 | 0.168489 | standard |
| 8.29772 | 0.168431 | standard |
| 8.52805 | 0.173645 | standard |
| 8.53585 | 0.173404 | standard |
| 2.55503 | 0.999809 | standard |
| 4.00811 | 1.0 | standard |
| 7.24606 | 0.0882429 | standard |
| 7.2528 | 0.0915713 | standard |
| 7.25934 | 0.0915785 | standard |
| 7.26617 | 0.0880272 | standard |
| 8.28324 | 0.168531 | standard |
| 8.29653 | 0.168203 | standard |
| 8.52854 | 0.173385 | standard |
| 8.53536 | 0.173204 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999982 | standard |
| 7.24666 | 0.0881785 | standard |
| 7.253 | 0.0914763 | standard |
| 7.25914 | 0.0914793 | standard |
| 7.26548 | 0.0881805 | standard |
| 8.28364 | 0.168351 | standard |
| 8.29613 | 0.168352 | standard |
| 8.52884 | 0.173803 | standard |
| 8.53506 | 0.173948 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.999768 | standard |
| 7.24725 | 0.0882165 | standard |
| 7.25319 | 0.0914374 | standard |
| 7.25894 | 0.0913944 | standard |
| 7.26488 | 0.0880455 | standard |
| 8.28404 | 0.168303 | standard |
| 8.29574 | 0.168256 | standard |
| 8.52904 | 0.173806 | standard |
| 8.53487 | 0.173535 | standard |
| 2.55503 | 0.999661 | standard |
| 4.00811 | 1.0 | standard |
| 7.24824 | 0.088052 | standard |
| 7.25359 | 0.0913416 | standard |
| 7.25864 | 0.0915404 | standard |
| 7.26389 | 0.0880168 | standard |
| 8.28463 | 0.16832 | standard |
| 8.29504 | 0.168409 | standard |
| 8.52933 | 0.173694 | standard |
| 8.53457 | 0.173612 | standard |
| 2.55503 | 0.999665 | standard |
| 4.00811 | 1.0 | standard |
| 7.24874 | 0.088025 | standard |
| 7.25369 | 0.0915543 | standard |
| 7.25855 | 0.0914503 | standard |
| 7.2635 | 0.088125 | standard |
| 8.28493 | 0.168126 | standard |
| 8.29475 | 0.168441 | standard |
| 8.52943 | 0.172859 | standard |
| 8.53447 | 0.173469 | standard |
| 2.55503 | 0.999977 | standard |
| 4.00811 | 1.0 | standard |
| 7.24904 | 0.0880815 | standard |
| 7.25379 | 0.0911993 | standard |
| 7.25845 | 0.0914141 | standard |
| 7.2631 | 0.0882474 | standard |
| 8.28523 | 0.168527 | standard |
| 8.29455 | 0.168325 | standard |
| 8.52953 | 0.173452 | standard |
| 8.53427 | 0.173419 | standard |
| 2.55503 | 1.0 | standard |
| 4.00811 | 0.99994 | standard |
| 7.25072 | 0.0880916 | standard |
| 7.25438 | 0.0914036 | standard |
| 7.25785 | 0.0916926 | standard |
| 7.26152 | 0.0880966 | standard |
| 8.28622 | 0.168366 | standard |
| 8.29346 | 0.168158 | standard |
| 8.53012 | 0.173236 | standard |
| 8.53378 | 0.173374 | standard |