(4-Pyrid-4-ylphenyl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.16561 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2 | |
| Note 1 | 23,24 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (4-Pyrid-4-ylphenyl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 7.554 | 1.5 | 8.551 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.554 | 0 | 8.551 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.827 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.827 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.767 | 1.5 | 5.653 | 1.708 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.767 | 1.708 | 5.653 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 8.583 | 1.5 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.583 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.321 | 11.11 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.321 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.32065 | 1.0 | standard |
| 7.54684 | 0.403742 | standard |
| 7.56101 | 0.447055 | standard |
| 7.76097 | 0.330949 | standard |
| 7.76373 | 0.27057 | standard |
| 7.77036 | 0.272571 | standard |
| 7.77302 | 0.33318 | standard |
| 7.8202 | 0.447993 | standard |
| 7.83436 | 0.403842 | standard |
| 8.57684 | 0.332122 | standard |
| 8.5795 | 0.271608 | standard |
| 8.58613 | 0.269792 | standard |
| 8.58889 | 0.33023 | standard |
| 4.32065 | 1.0 | standard |
| 7.40867 | 0.177804 | standard |
| 7.62815 | 0.812826 | standard |
| 7.75422 | 0.922816 | standard |
| 7.84888 | 0.477617 | standard |
| 7.9718 | 0.196475 | standard |
| 8.49949 | 0.40207 | standard |
| 8.62905 | 0.254546 | standard |
| 8.6794 | 0.263794 | standard |
| 4.32065 | 1.0 | standard |
| 7.46496 | 0.238951 | standard |
| 7.60859 | 0.642551 | standard |
| 7.70451 | 0.352943 | standard |
| 7.77376 | 0.846662 | standard |
| 7.8223 | 0.473653 | standard |
| 7.91601 | 0.253976 | standard |
| 8.52557 | 0.377657 | standard |
| 8.61368 | 0.259239 | standard |
| 8.64601 | 0.285101 | standard |
| 4.32065 | 1.0 | standard |
| 7.49056 | 0.277082 | standard |
| 7.59764 | 0.585609 | standard |
| 7.72048 | 0.332234 | standard |
| 7.78414 | 0.838513 | standard |
| 7.89055 | 0.288788 | standard |
| 8.53932 | 0.365407 | standard |
| 8.5563 | 0.284513 | standard |
| 8.60624 | 0.261258 | standard |
| 8.62968 | 0.296084 | standard |
| 4.32065 | 1.0 | standard |
| 7.49867 | 0.291765 | standard |
| 7.59365 | 0.565569 | standard |
| 7.72574 | 0.327747 | standard |
| 7.75339 | 0.324407 | standard |
| 7.78783 | 0.840167 | standard |
| 7.88246 | 0.302132 | standard |
| 8.54399 | 0.361225 | standard |
| 8.55962 | 0.282188 | standard |
| 8.60359 | 0.261853 | standard |
| 8.62432 | 0.299253 | standard |
| 4.32065 | 1.0 | standard |
| 7.50495 | 0.303868 | standard |
| 7.5903 | 0.550155 | standard |
| 7.72992 | 0.326533 | standard |
| 7.75061 | 0.305607 | standard |
| 7.79094 | 0.824446 | standard |
| 7.87621 | 0.313051 | standard |
| 8.54773 | 0.357102 | standard |
| 8.56221 | 0.280014 | standard |
| 8.60162 | 0.262394 | standard |
| 8.62008 | 0.303651 | standard |
| 4.32065 | 1.0 | standard |
| 7.53127 | 0.362588 | standard |
| 7.57374 | 0.488508 | standard |
| 7.74869 | 0.324337 | standard |
| 7.75752 | 0.277232 | standard |
| 7.77725 | 0.290239 | standard |
| 7.78503 | 0.374348 | standard |
| 7.80751 | 0.510759 | standard |
| 7.85004 | 0.366291 | standard |
| 8.56497 | 0.342325 | standard |
| 8.57287 | 0.272022 | standard |
| 8.59238 | 0.269658 | standard |
| 8.60118 | 0.318511 | standard |
| 4.32065 | 1.0 | standard |
| 7.53923 | 0.382378 | standard |
| 7.5675 | 0.468213 | standard |
| 7.75487 | 0.325508 | standard |
| 7.76063 | 0.272438 | standard |
| 7.77372 | 0.27668 | standard |
| 7.77904 | 0.345835 | standard |
| 7.8137 | 0.473756 | standard |
| 7.84204 | 0.384729 | standard |
| 8.57088 | 0.339023 | standard |
| 8.57634 | 0.27248 | standard |
| 8.58921 | 0.268679 | standard |
| 8.59504 | 0.32263 | standard |
| 4.32065 | 1.0 | standard |
| 7.54311 | 0.393533 | standard |
| 7.56429 | 0.457962 | standard |
| 7.75795 | 0.330292 | standard |
| 7.76227 | 0.273645 | standard |
| 7.77194 | 0.272366 | standard |
| 7.77601 | 0.334992 | standard |
| 7.81695 | 0.46098 | standard |
| 7.83814 | 0.394253 | standard |
| 8.57385 | 0.33212 | standard |
| 8.57792 | 0.269925 | standard |
| 8.58759 | 0.271886 | standard |
| 8.59191 | 0.328738 | standard |
| 4.32065 | 1.0 | standard |
| 7.54537 | 0.399741 | standard |
| 7.56228 | 0.451255 | standard |
| 7.75975 | 0.331001 | standard |
| 7.76324 | 0.273127 | standard |
| 7.77089 | 0.271839 | standard |
| 7.77425 | 0.332299 | standard |
| 7.81892 | 0.453154 | standard |
| 7.83584 | 0.400148 | standard |
| 8.57561 | 0.330667 | standard |
| 8.57898 | 0.270398 | standard |
| 8.58662 | 0.272004 | standard |
| 8.59011 | 0.329984 | standard |
| 4.32065 | 1.0 | standard |
| 7.54684 | 0.403743 | standard |
| 7.56101 | 0.447056 | standard |
| 7.76097 | 0.330951 | standard |
| 7.76373 | 0.270573 | standard |
| 7.77036 | 0.272574 | standard |
| 7.77302 | 0.333182 | standard |
| 7.8202 | 0.447995 | standard |
| 7.83436 | 0.403842 | standard |
| 8.57684 | 0.332124 | standard |
| 8.5795 | 0.271611 | standard |
| 8.58613 | 0.269795 | standard |
| 8.58889 | 0.330232 | standard |
| 4.32065 | 1.0 | standard |
| 7.54792 | 0.406783 | standard |
| 7.56002 | 0.443919 | standard |
| 7.76185 | 0.331038 | standard |
| 7.76425 | 0.272225 | standard |
| 7.76981 | 0.272335 | standard |
| 7.7722 | 0.331245 | standard |
| 7.82118 | 0.444576 | standard |
| 7.83328 | 0.406671 | standard |
| 8.57771 | 0.331172 | standard |
| 8.57998 | 0.269999 | standard |
| 8.58558 | 0.270343 | standard |
| 8.58806 | 0.329965 | standard |
| 4.32065 | 1.0 | standard |
| 7.54832 | 0.407743 | standard |
| 7.55963 | 0.441715 | standard |
| 7.7622 | 0.331123 | standard |
| 7.76445 | 0.272001 | standard |
| 7.7696 | 0.272089 | standard |
| 7.77186 | 0.33129 | standard |
| 7.82157 | 0.44295 | standard |
| 7.83289 | 0.407529 | standard |
| 8.578 | 0.330042 | standard |
| 8.58022 | 0.26769 | standard |
| 8.5854 | 0.271991 | standard |
| 8.58766 | 0.330794 | standard |
| 4.32065 | 1.0 | standard |
| 7.54871 | 0.413658 | standard |
| 7.55934 | 0.435611 | standard |
| 7.76248 | 0.329551 | standard |
| 7.76468 | 0.271035 | standard |
| 7.76957 | 0.270857 | standard |
| 7.77156 | 0.332163 | standard |
| 7.82197 | 0.43823 | standard |
| 7.83249 | 0.416722 | standard |
| 8.5783 | 0.330301 | standard |
| 8.58049 | 0.27118 | standard |
| 8.58518 | 0.270915 | standard |
| 8.58738 | 0.329251 | standard |
| 4.32065 | 1.0 | standard |
| 7.5493 | 0.415894 | standard |
| 7.55875 | 0.434674 | standard |
| 7.76297 | 0.328344 | standard |
| 7.76498 | 0.267541 | standard |
| 7.76923 | 0.272187 | standard |
| 7.77107 | 0.332009 | standard |
| 7.82246 | 0.435869 | standard |
| 7.8319 | 0.415454 | standard |
| 8.57878 | 0.33057 | standard |
| 8.58058 | 0.266547 | standard |
| 8.58504 | 0.271466 | standard |
| 8.58688 | 0.331464 | standard |
| 4.32065 | 1.0 | standard |
| 7.5496 | 0.416491 | standard |
| 7.55855 | 0.432722 | standard |
| 7.76327 | 0.330743 | standard |
| 7.76504 | 0.274048 | standard |
| 7.76916 | 0.268939 | standard |
| 7.77088 | 0.331198 | standard |
| 7.82276 | 0.435312 | standard |
| 7.83171 | 0.414468 | standard |
| 8.57903 | 0.328758 | standard |
| 8.58088 | 0.271744 | standard |
| 8.58477 | 0.269586 | standard |
| 8.5867 | 0.328073 | standard |
| 4.32065 | 1.0 | standard |
| 7.54979 | 0.414923 | standard |
| 7.55825 | 0.43583 | standard |
| 7.76341 | 0.328557 | standard |
| 7.76514 | 0.269565 | standard |
| 7.76909 | 0.266998 | standard |
| 7.77069 | 0.330937 | standard |
| 7.82295 | 0.432728 | standard |
| 7.83141 | 0.418452 | standard |
| 8.57917 | 0.327685 | standard |
| 8.58097 | 0.267165 | standard |
| 8.58469 | 0.267165 | standard |
| 8.5865 | 0.327685 | standard |
| 4.32065 | 1.0 | standard |
| 7.55078 | 0.422392 | standard |
| 7.55737 | 0.426554 | standard |
| 7.76425 | 0.332277 | standard |
| 7.76548 | 0.270408 | standard |
| 7.76857 | 0.269938 | standard |
| 7.76981 | 0.330478 | standard |
| 7.82394 | 0.430134 | standard |
| 7.83043 | 0.421631 | standard |
| 8.58006 | 0.332129 | standard |
| 8.58129 | 0.270268 | standard |
| 8.58438 | 0.270268 | standard |
| 8.58561 | 0.332129 | standard |