4-Phenoxyphenol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02667 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H | |
| Note 1 | 20,21?22,23 | |
| Note 2 | 18,19?21,22,23,24 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Phenoxyphenol | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 7.153 | 8.618 | 8.618 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.396 | 1.5 | 8.609 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.396 | 0.5 | 8.609 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.022 | 1.5 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.022 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.014 | 1.5 | 8.932 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.014 | 0 | 8.932 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.919 | 1.5 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.919 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.91066 | 0.707645 | standard |
| 6.92543 | 0.95194 | standard |
| 7.00725 | 1.00039 | standard |
| 7.01485 | 0.883118 | standard |
| 7.02203 | 0.816737 | standard |
| 7.02925 | 0.880625 | standard |
| 7.13804 | 0.2257 | standard |
| 7.1524 | 0.477898 | standard |
| 7.16677 | 0.282056 | standard |
| 7.38242 | 0.445933 | standard |
| 7.3968 | 0.798144 | standard |
| 7.41111 | 0.374862 | standard |
| 6.73559 | 0.0363921 | standard |
| 6.96612 | 1.0 | standard |
| 7.10962 | 0.354706 | standard |
| 7.26323 | 0.365496 | standard |
| 7.36894 | 0.101231 | standard |
| 7.4659 | 0.0674571 | standard |
| 7.61701 | 0.02602 | standard |
| 7.70404 | 0.0175281 | standard |
| 6.80214 | 0.0654703 | standard |
| 6.95942 | 1.0 | standard |
| 7.0826 | 0.388701 | standard |
| 7.12152 | 0.216144 | standard |
| 7.24801 | 0.230846 | standard |
| 7.29292 | 0.293954 | standard |
| 7.37455 | 0.0994882 | standard |
| 7.42682 | 0.144826 | standard |
| 7.5448 | 0.043759 | standard |
| 7.58586 | 0.034167 | standard |
| 6.83579 | 0.10607 | standard |
| 6.95286 | 1.0 | standard |
| 6.9802 | 0.967689 | standard |
| 7.06828 | 0.47648 | standard |
| 7.13273 | 0.156212 | standard |
| 7.23142 | 0.222093 | standard |
| 7.31363 | 0.303192 | standard |
| 7.41426 | 0.225221 | standard |
| 7.50969 | 0.069734 | standard |
| 6.84678 | 0.128766 | standard |
| 6.94971 | 0.902731 | standard |
| 6.98288 | 1.0 | standard |
| 7.06362 | 0.531725 | standard |
| 7.13723 | 0.156487 | standard |
| 7.22569 | 0.228142 | standard |
| 7.32029 | 0.314462 | standard |
| 7.41086 | 0.261198 | standard |
| 7.49783 | 0.0829004 | standard |
| 6.85543 | 0.146613 | standard |
| 6.94726 | 0.837468 | standard |
| 6.9849 | 1.0 | standard |
| 7.05996 | 0.593659 | standard |
| 7.14005 | 0.159516 | standard |
| 7.22069 | 0.223999 | standard |
| 7.32604 | 0.309751 | standard |
| 7.40836 | 0.286527 | standard |
| 7.48794 | 0.0923581 | standard |
| 6.89128 | 0.274591 | standard |
| 6.93615 | 0.666342 | standard |
| 6.99742 | 1.00003 | standard |
| 7.04209 | 0.754079 | standard |
| 7.10646 | 0.107708 | standard |
| 7.14926 | 0.218017 | standard |
| 7.19167 | 0.194837 | standard |
| 7.35707 | 0.285229 | standard |
| 7.39952 | 0.405802 | standard |
| 7.44186 | 0.159253 | standard |
| 6.90153 | 0.44386 | standard |
| 6.93123 | 0.799736 | standard |
| 7.00183 | 1.00002 | standard |
| 7.00592 | 0.905544 | standard |
| 7.03229 | 0.80153 | standard |
| 7.03558 | 0.837546 | standard |
| 7.12258 | 0.154561 | standard |
| 7.15116 | 0.327903 | standard |
| 7.17971 | 0.236469 | standard |
| 7.36929 | 0.361108 | standard |
| 7.3978 | 0.577939 | standard |
| 7.42639 | 0.245895 | standard |
| 6.90619 | 0.568881 | standard |
| 6.92849 | 0.886995 | standard |
| 7.00431 | 1.00007 | standard |
| 7.0108 | 0.831681 | standard |
| 7.02681 | 0.763959 | standard |
| 7.0325 | 0.862902 | standard |
| 7.13041 | 0.188563 | standard |
| 7.1519 | 0.402643 | standard |
| 7.17336 | 0.261852 | standard |
| 7.37574 | 0.409522 | standard |
| 7.3972 | 0.691267 | standard |
| 7.41871 | 0.305835 | standard |
| 6.90896 | 0.652105 | standard |
| 6.92672 | 0.928631 | standard |
| 7.00602 | 1.0 | standard |
| 7.0133 | 0.850748 | standard |
| 7.02382 | 0.777443 | standard |
| 7.03061 | 0.872337 | standard |
| 7.13504 | 0.211 | standard |
| 7.15222 | 0.450034 | standard |
| 7.1694 | 0.275354 | standard |
| 7.3797 | 0.432991 | standard |
| 7.39694 | 0.758658 | standard |
| 7.41413 | 0.349413 | standard |
| 6.91066 | 0.707641 | standard |
| 6.92543 | 0.951938 | standard |
| 7.00725 | 1.00039 | standard |
| 7.01485 | 0.883119 | standard |
| 7.02203 | 0.816736 | standard |
| 7.02925 | 0.880625 | standard |
| 7.13804 | 0.225699 | standard |
| 7.1524 | 0.477896 | standard |
| 7.16677 | 0.282056 | standard |
| 7.38242 | 0.445933 | standard |
| 7.3968 | 0.798142 | standard |
| 7.41111 | 0.37486 | standard |
| 6.91184 | 0.747014 | standard |
| 6.92454 | 0.963001 | standard |
| 7.00816 | 1.00071 | standard |
| 7.01597 | 0.933691 | standard |
| 7.02072 | 0.878719 | standard |
| 7.02828 | 0.881079 | standard |
| 7.14022 | 0.235975 | standard |
| 7.15252 | 0.497812 | standard |
| 7.16481 | 0.28609 | standard |
| 7.38438 | 0.450027 | standard |
| 7.39667 | 0.824307 | standard |
| 7.409 | 0.39462 | standard |
| 6.91233 | 0.762601 | standard |
| 6.92415 | 0.968702 | standard |
| 7.00845 | 1.00104 | standard |
| 7.01645 | 0.97211 | standard |
| 7.02026 | 0.924339 | standard |
| 7.02789 | 0.888357 | standard |
| 7.14112 | 0.240741 | standard |
| 7.15255 | 0.507271 | standard |
| 7.16402 | 0.288178 | standard |
| 7.38515 | 0.456567 | standard |
| 7.39665 | 0.838896 | standard |
| 7.40811 | 0.402428 | standard |
| 6.91273 | 0.75066 | standard |
| 6.92385 | 0.938476 | standard |
| 7.00884 | 0.966976 | standard |
| 7.0169 | 1.00033 | standard |
| 7.01969 | 0.965524 | standard |
| 7.02751 | 0.859458 | standard |
| 7.14181 | 0.237914 | standard |
| 7.15261 | 0.495111 | standard |
| 7.16332 | 0.279259 | standard |
| 7.38584 | 0.441877 | standard |
| 7.39662 | 0.813386 | standard |
| 7.40739 | 0.398284 | standard |
| 6.91342 | 0.647824 | standard |
| 6.92326 | 0.790808 | standard |
| 7.00933 | 0.811413 | standard |
| 7.01763 | 1.0 | standard |
| 7.01891 | 0.992588 | standard |
| 7.02692 | 0.724105 | standard |
| 7.1431 | 0.205016 | standard |
| 7.15263 | 0.420422 | standard |
| 7.16223 | 0.232672 | standard |
| 7.38703 | 0.369959 | standard |
| 7.39656 | 0.694291 | standard |
| 7.40617 | 0.344427 | standard |
| 6.91371 | 0.591019 | standard |
| 6.92306 | 0.720412 | standard |
| 7.00963 | 0.734937 | standard |
| 7.01789 | 1.00014 | standard |
| 7.01858 | 0.987857 | standard |
| 7.02673 | 0.651702 | standard |
| 7.14359 | 0.189244 | standard |
| 7.15265 | 0.38681 | standard |
| 7.16174 | 0.211215 | standard |
| 7.3875 | 0.334382 | standard |
| 7.39658 | 0.634546 | standard |
| 7.40564 | 0.316289 | standard |
| 6.91401 | 0.550525 | standard |
| 6.92287 | 0.65648 | standard |
| 7.00982 | 0.668357 | standard |
| 7.01822 | 1.0 | standard |
| 7.02647 | 0.602639 | standard |
| 7.14409 | 0.175581 | standard |
| 7.15268 | 0.354489 | standard |
| 7.16127 | 0.190761 | standard |
| 7.38792 | 0.305572 | standard |
| 7.39656 | 0.586485 | standard |
| 7.40518 | 0.290313 | standard |
| 6.91509 | 0.695072 | standard |
| 6.92188 | 0.805896 | standard |
| 7.01071 | 0.809615 | standard |
| 7.01773 | 0.980393 | standard |
| 7.01877 | 1.00143 | standard |
| 7.02549 | 0.742421 | standard |
| 7.14607 | 0.224797 | standard |
| 7.15273 | 0.442121 | standard |
| 7.15936 | 0.229536 | standard |
| 7.38989 | 0.376582 | standard |
| 7.3965 | 0.72761 | standard |
| 7.40314 | 0.369024 | standard |