2-Cyano-5-fluoropyridine
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.03766 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H | ||||||||
| Note 1 | None | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Cyano-5-fluoropyridine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | |
|---|---|---|---|
| 10 | 7.836 | 8.798 | 2.823 |
| 11 | 0 | 8.031 | 0 |
| 12 | 0 | 0 | 8.613 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.81921 | 0.241401 | standard |
| 7.82378 | 0.243414 | standard |
| 7.83388 | 0.489954 | standard |
| 7.83843 | 0.504281 | standard |
| 7.84857 | 0.27877 | standard |
| 7.8531 | 0.263015 | standard |
| 8.02035 | 0.485883 | standard |
| 8.02721 | 0.49946 | standard |
| 8.03501 | 0.466292 | standard |
| 8.04186 | 0.447102 | standard |
| 8.61071 | 1.00049 | standard |
| 8.61536 | 1.00049 | standard |
| -0.99926 | 0.0117621 | standard |
| 7.53658 | 0.119751 | standard |
| 7.59082 | 0.081184 | standard |
| 7.75851 | 0.374997 | standard |
| 7.81548 | 0.555862 | standard |
| 7.87068 | 0.515547 | standard |
| 7.91921 | 0.728276 | standard |
| 7.9779 | 0.620386 | standard |
| 8.02562 | 0.782055 | standard |
| 8.13315 | 0.266497 | standard |
| 8.23876 | 0.202164 | standard |
| 8.58738 | 1.0 | standard |
| 8.64168 | 0.954581 | standard |
| -0.990929 | 0.0201091 | standard |
| 7.6437 | 0.148901 | standard |
| 7.68557 | 0.116991 | standard |
| 7.79072 | 0.374536 | standard |
| 7.8314 | 0.490057 | standard |
| 7.94418 | 0.802106 | standard |
| 8.01595 | 0.55703 | standard |
| 8.09337 | 0.294542 | standard |
| 8.16223 | 0.252286 | standard |
| 8.26048 | 0.0337561 | standard |
| 8.59344 | 1.0 | standard |
| 8.63393 | 0.962393 | standard |
| -0.990433 | 0.0133951 | standard |
| 7.69535 | 0.160944 | standard |
| 7.7282 | 0.135789 | standard |
| 7.80538 | 0.384019 | standard |
| 7.83728 | 0.476528 | standard |
| 7.91737 | 0.414774 | standard |
| 7.96299 | 0.609889 | standard |
| 8.01613 | 0.51477 | standard |
| 8.07422 | 0.321489 | standard |
| 8.12568 | 0.286801 | standard |
| 8.19055 | 0.0260861 | standard |
| 8.59748 | 1.0 | standard |
| 8.62935 | 0.969793 | standard |
| -0.985077 | 0.00926913 | standard |
| 7.71214 | 0.164924 | standard |
| 7.74173 | 0.142527 | standard |
| 7.80997 | 0.389228 | standard |
| 7.8387 | 0.474037 | standard |
| 7.90859 | 0.360374 | standard |
| 7.93917 | 0.411164 | standard |
| 7.97046 | 0.531831 | standard |
| 8.01651 | 0.507339 | standard |
| 8.06816 | 0.331666 | standard |
| 8.11389 | 0.299063 | standard |
| 8.16923 | 0.0223301 | standard |
| 8.59899 | 1.00001 | standard |
| 8.62766 | 0.972757 | standard |
| -0.99321 | 0.00527712 | standard |
| 7.72544 | 0.168435 | standard |
| 7.75224 | 0.148283 | standard |
| 7.81343 | 0.394381 | standard |
| 7.83957 | 0.472737 | standard |
| 7.90204 | 0.338602 | standard |
| 7.928 | 0.315322 | standard |
| 7.97565 | 0.512056 | standard |
| 8.01696 | 0.503244 | standard |
| 8.06353 | 0.340886 | standard |
| 8.10467 | 0.309993 | standard |
| 8.15256 | 0.0189261 | standard |
| 8.60021 | 1.00001 | standard |
| 8.62634 | 0.975178 | standard |
| 7.78312 | 0.206482 | standard |
| 7.79684 | 0.196463 | standard |
| 7.82707 | 0.445106 | standard |
| 7.84064 | 0.484128 | standard |
| 7.8712 | 0.295278 | standard |
| 7.88467 | 0.266812 | standard |
| 8.00099 | 0.488438 | standard |
| 8.02158 | 0.496122 | standard |
| 8.04497 | 0.404577 | standard |
| 8.06553 | 0.380905 | standard |
| 8.08336 | 0.021678 | standard |
| 8.60628 | 1.0 | standard |
| 8.61989 | 0.999996 | standard |
| 7.80142 | 0.222521 | standard |
| 7.8106 | 0.218307 | standard |
| 7.83075 | 0.465426 | standard |
| 7.83984 | 0.492698 | standard |
| 7.86016 | 0.286361 | standard |
| 7.86918 | 0.264135 | standard |
| 8.01042 | 0.486261 | standard |
| 8.02415 | 0.496838 | standard |
| 8.0397 | 0.433503 | standard |
| 8.0534 | 0.411943 | standard |
| 8.6085 | 1.00004 | standard |
| 8.61762 | 0.999835 | standard |
| 7.81042 | 0.231856 | standard |
| 7.81723 | 0.230492 | standard |
| 7.83237 | 0.476774 | standard |
| 7.83918 | 0.497779 | standard |
| 7.85436 | 0.281915 | standard |
| 7.86119 | 0.262956 | standard |
| 8.01531 | 0.485535 | standard |
| 8.0256 | 0.497626 | standard |
| 8.03726 | 0.449268 | standard |
| 8.04753 | 0.428788 | standard |
| 8.60961 | 1.00025 | standard |
| 8.61647 | 1.00025 | standard |
| 7.81567 | 0.235869 | standard |
| 7.82123 | 0.23692 | standard |
| 7.83324 | 0.481756 | standard |
| 7.83876 | 0.4982 | standard |
| 7.85084 | 0.278406 | standard |
| 7.85634 | 0.261417 | standard |
| 8.01833 | 0.483303 | standard |
| 8.02655 | 0.496203 | standard |
| 8.03591 | 0.457232 | standard |
| 8.04413 | 0.437649 | standard |
| 8.61034 | 1.00011 | standard |
| 8.61574 | 1.00011 | standard |
| 7.81921 | 0.241401 | standard |
| 7.82378 | 0.243414 | standard |
| 7.83388 | 0.489953 | standard |
| 7.83843 | 0.504281 | standard |
| 7.84857 | 0.278771 | standard |
| 7.8531 | 0.263015 | standard |
| 8.02035 | 0.485882 | standard |
| 8.02721 | 0.499459 | standard |
| 8.03501 | 0.466291 | standard |
| 8.04186 | 0.447101 | standard |
| 8.61071 | 1.00049 | standard |
| 8.61536 | 1.00049 | standard |
| 7.82164 | 0.242175 | standard |
| 7.82563 | 0.245536 | standard |
| 7.83422 | 0.489732 | standard |
| 7.83819 | 0.501675 | standard |
| 7.84681 | 0.275382 | standard |
| 7.85077 | 0.260644 | standard |
| 8.02183 | 0.483234 | standard |
| 8.02771 | 0.49714 | standard |
| 8.03441 | 0.468653 | standard |
| 8.04028 | 0.449972 | standard |
| 8.61111 | 1.00081 | standard |
| 8.61497 | 1.00081 | standard |
| 7.82265 | 0.244427 | standard |
| 7.82635 | 0.247944 | standard |
| 7.83442 | 0.493089 | standard |
| 7.83809 | 0.504592 | standard |
| 7.84619 | 0.276142 | standard |
| 7.84986 | 0.261791 | standard |
| 8.02242 | 0.484921 | standard |
| 8.02791 | 0.499292 | standard |
| 8.03411 | 0.472691 | standard |
| 8.03959 | 0.453709 | standard |
| 8.6112 | 1.00115 | standard |
| 8.61487 | 1.00115 | standard |
| 7.82351 | 0.245433 | standard |
| 7.82701 | 0.249618 | standard |
| 7.83451 | 0.494826 | standard |
| 7.838 | 0.505273 | standard |
| 7.84552 | 0.275893 | standard |
| 7.849 | 0.261734 | standard |
| 8.02289 | 0.485682 | standard |
| 8.02803 | 0.500066 | standard |
| 8.03389 | 0.474931 | standard |
| 8.03903 | 0.456301 | standard |
| 8.61129 | 1.00109 | standard |
| 8.61478 | 1.00109 | standard |
| 7.82501 | 0.247133 | standard |
| 7.82812 | 0.251971 | standard |
| 7.83476 | 0.496717 | standard |
| 7.83785 | 0.505827 | standard |
| 7.84451 | 0.275383 | standard |
| 7.8476 | 0.261664 | standard |
| 8.02377 | 0.485477 | standard |
| 8.02834 | 0.499951 | standard |
| 8.03358 | 0.47745 | standard |
| 8.03815 | 0.45927 | standard |
| 8.61149 | 1.00109 | standard |
| 8.61458 | 1.00109 | standard |
| 7.82556 | 0.247706 | standard |
| 7.82848 | 0.25236 | standard |
| 7.83486 | 0.497239 | standard |
| 7.83776 | 0.506398 | standard |
| 7.84415 | 0.274767 | standard |
| 7.84705 | 0.261499 | standard |
| 8.02419 | 0.484627 | standard |
| 8.02852 | 0.49965 | standard |
| 8.0334 | 0.478555 | standard |
| 8.03773 | 0.45983 | standard |
| 8.61159 | 1.00115 | standard |
| 8.61449 | 1.00115 | standard |
| 7.82619 | 0.248476 | standard |
| 7.82891 | 0.253112 | standard |
| 7.83495 | 0.49612 | standard |
| 7.83771 | 0.505282 | standard |
| 7.84372 | 0.273034 | standard |
| 7.84652 | 0.259869 | standard |
| 8.0245 | 0.482921 | standard |
| 8.02861 | 0.497599 | standard |
| 8.03331 | 0.477425 | standard |
| 8.03742 | 0.459396 | standard |
| 8.61169 | 1.00126 | standard |
| 8.61439 | 1.00126 | standard |
| 7.82859 | 0.253379 | standard |
| 7.83062 | 0.258465 | standard |
| 7.83534 | 0.503502 | standard |
| 7.83742 | 0.509732 | standard |
| 7.8421 | 0.273397 | standard |
| 7.84423 | 0.261256 | standard |
| 8.02596 | 0.484602 | standard |
| 8.02913 | 0.500182 | standard |
| 8.0327 | 0.484645 | standard |
| 8.03586 | 0.466353 | standard |
| 8.61197 | 1.00114 | standard |
| 8.6141 | 1.00114 | standard |