2-Chloro-4-(2-furyl)pyrimidine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03343 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H | |
| Note 1 | 15?16 | |
| Note 2 | 13?14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Chloro-4-(2-furyl)pyrimidine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|
| 13 | 7.464 | 3.831 | 0 | 0 | 0.841 |
| 14 | 0 | 6.737 | 0 | 0 | 1.891 |
| 15 | 0 | 0 | 8.631 | 5.72 | 0 |
| 16 | 0 | 0 | 0 | 7.774 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.829 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.73248 | 0.581346 | standard |
| 6.73547 | 0.657166 | standard |
| 6.73858 | 0.657166 | standard |
| 6.74157 | 0.581346 | standard |
| 7.46128 | 0.807428 | standard |
| 7.46744 | 0.807432 | standard |
| 7.76917 | 0.905434 | standard |
| 7.77867 | 0.905982 | standard |
| 7.8287 | 1.00006 | standard |
| 7.83023 | 0.999968 | standard |
| 8.62594 | 0.904046 | standard |
| 8.63544 | 0.904046 | standard |
| 6.66584 | 0.24881 | standard |
| 6.71015 | 0.299341 | standard |
| 6.75832 | 0.340572 | standard |
| 6.80191 | 0.326698 | standard |
| 7.4221 | 0.445386 | standard |
| 7.51486 | 0.364093 | standard |
| 7.69712 | 0.41785 | standard |
| 7.83916 | 1.0 | standard |
| 8.56512 | 0.511402 | standard |
| 8.70787 | 0.374326 | standard |
| 6.69018 | 0.265081 | standard |
| 6.71978 | 0.312333 | standard |
| 6.75177 | 0.340383 | standard |
| 6.78105 | 0.318123 | standard |
| 7.43528 | 0.43501 | standard |
| 7.49697 | 0.376412 | standard |
| 7.72389 | 0.430584 | standard |
| 7.81936 | 1.0 | standard |
| 8.58573 | 0.497977 | standard |
| 8.68087 | 0.404078 | standard |
| 6.70211 | 0.312102 | standard |
| 6.72431 | 0.363696 | standard |
| 6.74828 | 0.387927 | standard |
| 6.77031 | 0.357937 | standard |
| 7.44218 | 0.489494 | standard |
| 7.48848 | 0.439288 | standard |
| 7.73687 | 0.499504 | standard |
| 7.81131 | 1.0 | standard |
| 8.59643 | 0.559725 | standard |
| 8.66781 | 0.478415 | standard |
| 6.70599 | 0.378364 | standard |
| 6.72584 | 0.430792 | standard |
| 6.74717 | 0.464175 | standard |
| 6.76663 | 0.418619 | standard |
| 7.44451 | 0.580453 | standard |
| 7.48574 | 0.525721 | standard |
| 7.7411 | 0.596405 | standard |
| 7.80796 | 1.0 | standard |
| 8.60009 | 0.661203 | standard |
| 8.66356 | 0.575055 | standard |
| 6.70923 | 0.444236 | standard |
| 6.72698 | 0.504998 | standard |
| 6.74616 | 0.539648 | standard |
| 6.7637 | 0.485827 | standard |
| 7.44645 | 0.672451 | standard |
| 7.48352 | 0.614906 | standard |
| 7.74446 | 0.697186 | standard |
| 7.80298 | 1.0 | standard |
| 7.81891 | 0.942248 | standard |
| 8.60306 | 0.766196 | standard |
| 8.66009 | 0.675725 | standard |
| 6.7232 | 0.554821 | standard |
| 6.73219 | 0.629533 | standard |
| 6.74164 | 0.650583 | standard |
| 6.75057 | 0.580231 | standard |
| 7.45518 | 0.801183 | standard |
| 7.4737 | 0.766201 | standard |
| 7.75947 | 0.86454 | standard |
| 7.788 | 0.936828 | standard |
| 7.82745 | 1.0 | standard |
| 7.83133 | 0.997182 | standard |
| 8.61663 | 0.910777 | standard |
| 8.64515 | 0.855264 | standard |
| 6.72784 | 0.5736 | standard |
| 6.73381 | 0.646349 | standard |
| 6.74015 | 0.646351 | standard |
| 6.74611 | 0.573603 | standard |
| 7.45821 | 0.797379 | standard |
| 7.47054 | 0.789517 | standard |
| 7.76432 | 0.878913 | standard |
| 7.78333 | 0.920919 | standard |
| 7.828 | 1.00001 | standard |
| 7.83069 | 0.995256 | standard |
| 8.62119 | 0.911342 | standard |
| 8.64029 | 0.873895 | standard |
| 6.73023 | 0.578652 | standard |
| 6.73457 | 0.649487 | standard |
| 6.73937 | 0.64694 | standard |
| 6.74384 | 0.574412 | standard |
| 7.45969 | 0.797522 | standard |
| 7.46903 | 0.797533 | standard |
| 7.76669 | 0.896691 | standard |
| 7.78105 | 0.898577 | standard |
| 7.82857 | 0.995165 | standard |
| 7.83048 | 1.00002 | standard |
| 8.62356 | 0.89417 | standard |
| 8.63782 | 0.894168 | standard |
| 6.73154 | 0.578995 | standard |
| 6.73507 | 0.651677 | standard |
| 6.73888 | 0.651677 | standard |
| 6.74241 | 0.578995 | standard |
| 7.46066 | 0.799007 | standard |
| 7.46806 | 0.799013 | standard |
| 7.76818 | 0.899772 | standard |
| 7.77956 | 0.900719 | standard |
| 7.8286 | 1.00003 | standard |
| 7.83023 | 0.999891 | standard |
| 8.62495 | 0.897409 | standard |
| 8.63643 | 0.897409 | standard |
| 6.73248 | 0.581344 | standard |
| 6.73547 | 0.657166 | standard |
| 6.73858 | 0.657166 | standard |
| 6.74157 | 0.581345 | standard |
| 7.46128 | 0.807426 | standard |
| 7.46744 | 0.807429 | standard |
| 7.76917 | 0.905426 | standard |
| 7.77867 | 0.905974 | standard |
| 7.8287 | 1.00006 | standard |
| 7.83023 | 0.999968 | standard |
| 8.62594 | 0.904038 | standard |
| 8.63544 | 0.904038 | standard |
| 6.73315 | 0.578888 | standard |
| 6.73565 | 0.650495 | standard |
| 6.7384 | 0.650495 | standard |
| 6.7409 | 0.578888 | standard |
| 7.46166 | 0.800009 | standard |
| 7.46695 | 0.800011 | standard |
| 7.76986 | 0.897301 | standard |
| 7.77798 | 0.897641 | standard |
| 7.82883 | 1.00009 | standard |
| 7.83 | 1.00004 | standard |
| 8.62653 | 0.895659 | standard |
| 8.63475 | 0.895659 | standard |
| 6.73333 | 0.573613 | standard |
| 6.73576 | 0.648179 | standard |
| 6.7383 | 0.652879 | standard |
| 6.74061 | 0.581494 | standard |
| 7.46188 | 0.785267 | standard |
| 7.46682 | 0.805136 | standard |
| 7.77016 | 0.899078 | standard |
| 7.77768 | 0.899352 | standard |
| 7.829 | 0.990157 | standard |
| 7.83005 | 1.00001 | standard |
| 8.62683 | 0.897503 | standard |
| 8.63445 | 0.897503 | standard |
| 6.73362 | 0.581654 | standard |
| 6.73586 | 0.657575 | standard |
| 6.73819 | 0.657575 | standard |
| 6.74043 | 0.581654 | standard |
| 7.46201 | 0.796015 | standard |
| 7.46668 | 0.817202 | standard |
| 7.77036 | 0.905414 | standard |
| 7.77748 | 0.905643 | standard |
| 7.82895 | 1.00003 | standard |
| 7.82988 | 0.999995 | standard |
| 8.62713 | 0.904601 | standard |
| 8.63426 | 0.904601 | standard |
| 6.734 | 0.582842 | standard |
| 6.73594 | 0.653709 | standard |
| 6.73811 | 0.653709 | standard |
| 6.74005 | 0.582842 | standard |
| 7.46228 | 0.813109 | standard |
| 7.46644 | 0.81311 | standard |
| 7.77075 | 0.903584 | standard |
| 7.77709 | 0.903744 | standard |
| 7.82902 | 0.987008 | standard |
| 7.83001 | 1.00038 | standard |
| 8.62752 | 0.902935 | standard |
| 8.63386 | 0.902935 | standard |
| 6.73419 | 0.581107 | standard |
| 6.73606 | 0.657467 | standard |
| 6.738 | 0.657467 | standard |
| 6.73986 | 0.581107 | standard |
| 7.46239 | 0.79775 | standard |
| 7.46633 | 0.797751 | standard |
| 7.77095 | 0.900504 | standard |
| 7.77689 | 0.900639 | standard |
| 7.829 | 1.00014 | standard |
| 7.82983 | 1.00012 | standard |
| 8.62762 | 0.899082 | standard |
| 8.63366 | 0.899082 | standard |
| 6.73428 | 0.578795 | standard |
| 6.73604 | 0.648131 | standard |
| 6.73801 | 0.648131 | standard |
| 6.73977 | 0.578795 | standard |
| 7.4625 | 0.786569 | standard |
| 7.46619 | 0.812994 | standard |
| 7.77105 | 0.899037 | standard |
| 7.77679 | 0.899155 | standard |
| 7.82892 | 1.00043 | standard |
| 7.82991 | 1.00041 | standard |
| 8.62782 | 0.899389 | standard |
| 8.63346 | 0.899389 | standard |
| 6.73496 | 0.579208 | standard |
| 6.73622 | 0.640821 | standard |
| 6.73783 | 0.640821 | standard |
| 6.73909 | 0.579208 | standard |
| 7.46291 | 0.807757 | standard |
| 7.46574 | 0.773981 | standard |
| 7.77174 | 0.887707 | standard |
| 7.7761 | 0.887759 | standard |
| 7.82931 | 0.984167 | standard |
| 7.82981 | 1.00072 | standard |
| 8.62841 | 0.886281 | standard |
| 8.63287 | 0.886281 | standard |