1-(5-Fluoro-2-hydroxyphenyl)ethan-1-one
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.04850 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3 | ||||||||
| Note 1 | None | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(5-Fluoro-2-hydroxyphenyl)ethan-1-one | 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 | |
|---|---|---|---|---|---|---|
| 12 | 2.66 | -14.0 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 2.66 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.66 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.369 | 9.763 | 3.35 |
| 16 | 0 | 0 | 0 | 0 | 6.995 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.679 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.65987 | 1.0 | standard |
| 6.98355 | 0.113748 | standard |
| 6.99061 | 0.11704 | standard |
| 6.99981 | 0.121085 | standard |
| 7.00686 | 0.118563 | standard |
| 7.34888 | 0.0618858 | standard |
| 7.35446 | 0.0647312 | standard |
| 7.3667 | 0.0961253 | standard |
| 7.37117 | 0.0934162 | standard |
| 7.38332 | 0.0600263 | standard |
| 7.38891 | 0.0593101 | standard |
| 7.66932 | 0.12232 | standard |
| 7.67486 | 0.125334 | standard |
| 7.68388 | 0.125234 | standard |
| 7.68942 | 0.122418 | standard |
| 2.65987 | 1.0 | standard |
| 6.60595 | 0.00964712 | standard |
| 6.78746 | 0.0675191 | standard |
| 6.89478 | 0.0775043 | standard |
| 7.02587 | 0.124 | standard |
| 7.12772 | 0.153867 | standard |
| 7.18252 | 0.127896 | standard |
| 7.26266 | 0.0587761 | standard |
| 7.37851 | 0.0974241 | standard |
| 7.44988 | 0.108278 | standard |
| 7.5381 | 0.128639 | standard |
| 7.61765 | 0.105 | standard |
| 7.69135 | 0.0793162 | standard |
| 7.75869 | 0.13598 | standard |
| 7.82981 | 0.10015 | standard |
| 2.65987 | 1.0 | standard |
| 6.75324 | 0.00768212 | standard |
| 6.86265 | 0.0818195 | standard |
| 6.9335 | 0.08867 | standard |
| 7.02381 | 0.124094 | standard |
| 7.09434 | 0.126323 | standard |
| 7.15158 | 0.0512611 | standard |
| 7.18421 | 0.0708414 | standard |
| 7.23866 | 0.0858496 | standard |
| 7.31057 | 0.0415591 | standard |
| 7.36635 | 0.090115 | standard |
| 7.4163 | 0.0927262 | standard |
| 7.58191 | 0.17302 | standard |
| 7.63574 | 0.111286 | standard |
| 7.72884 | 0.131266 | standard |
| 7.78057 | 0.106826 | standard |
| 2.65987 | 1.0 | standard |
| 6.82267 | 0.00558013 | standard |
| 6.89859 | 0.088456 | standard |
| 6.95165 | 0.0942052 | standard |
| 7.01996 | 0.122451 | standard |
| 7.07285 | 0.122572 | standard |
| 7.1122 | 0.0334981 | standard |
| 7.22782 | 0.0615812 | standard |
| 7.26865 | 0.0780841 | standard |
| 7.36342 | 0.0887422 | standard |
| 7.40172 | 0.0894434 | standard |
| 7.48676 | 0.038468 | standard |
| 7.526 | 0.0561635 | standard |
| 7.60578 | 0.127571 | standard |
| 7.6465 | 0.111374 | standard |
| 7.71543 | 0.129152 | standard |
| 7.75521 | 0.109344 | standard |
| 2.65987 | 1.0 | standard |
| 6.84509 | 0.00472213 | standard |
| 6.91023 | 0.0907155 | standard |
| 6.95738 | 0.0961442 | standard |
| 7.01823 | 0.121748 | standard |
| 7.06525 | 0.121495 | standard |
| 7.09975 | 0.030373 | standard |
| 7.24264 | 0.0603806 | standard |
| 7.27895 | 0.0756393 | standard |
| 7.36303 | 0.0882194 | standard |
| 7.39711 | 0.088818 | standard |
| 7.47256 | 0.0392933 | standard |
| 7.50788 | 0.0539132 | standard |
| 7.61373 | 0.125837 | standard |
| 7.65009 | 0.112114 | standard |
| 7.71112 | 0.128173 | standard |
| 7.74678 | 0.110072 | standard |
| 2.65987 | 1.0 | standard |
| 6.86245 | 0.00397712 | standard |
| 6.91936 | 0.0924809 | standard |
| 6.96178 | 0.097687 | standard |
| 7.01665 | 0.121204 | standard |
| 7.05898 | 0.120689 | standard |
| 7.08919 | 0.0282533 | standard |
| 7.25454 | 0.0594837 | standard |
| 7.28735 | 0.0736478 | standard |
| 7.36274 | 0.088059 | standard |
| 7.39359 | 0.0882505 | standard |
| 7.46153 | 0.0402688 | standard |
| 7.49351 | 0.053002 | standard |
| 7.62014 | 0.124733 | standard |
| 7.65296 | 0.113026 | standard |
| 7.70776 | 0.127373 | standard |
| 7.74002 | 0.110673 | standard |
| 2.65987 | 1.0 | standard |
| 6.93545 | 0.00420913 | standard |
| 6.95891 | 0.103994 | standard |
| 6.9801 | 0.10805 | standard |
| 7.00768 | 0.120715 | standard |
| 7.02884 | 0.11907 | standard |
| 7.31022 | 0.05944 | standard |
| 7.32674 | 0.0678752 | standard |
| 7.36406 | 0.0903016 | standard |
| 7.37929 | 0.0897202 | standard |
| 7.41353 | 0.0498182 | standard |
| 7.43001 | 0.0553337 | standard |
| 7.64944 | 0.122889 | standard |
| 7.66596 | 0.118419 | standard |
| 7.69317 | 0.125891 | standard |
| 7.70956 | 0.11587 | standard |
| 2.65987 | 1.0 | standard |
| 6.9714 | 0.108658 | standard |
| 6.98553 | 0.112354 | standard |
| 7.00391 | 0.120968 | standard |
| 7.01803 | 0.118911 | standard |
| 7.3294 | 0.0605576 | standard |
| 7.3404 | 0.0661042 | standard |
| 7.36519 | 0.0930704 | standard |
| 7.37393 | 0.0911573 | standard |
| 7.39832 | 0.0542573 | standard |
| 7.40926 | 0.0571925 | standard |
| 7.65934 | 0.122226 | standard |
| 7.67038 | 0.121151 | standard |
| 7.68847 | 0.125192 | standard |
| 7.69947 | 0.118448 | standard |
| 2.65987 | 1.0 | standard |
| 6.97753 | 0.11108 | standard |
| 6.98812 | 0.114593 | standard |
| 7.00191 | 0.12112 | standard |
| 7.01249 | 0.118847 | standard |
| 7.33909 | 0.0611604 | standard |
| 7.34733 | 0.0652616 | standard |
| 7.36588 | 0.0946063 | standard |
| 7.37263 | 0.0926014 | standard |
| 7.39076 | 0.056911 | standard |
| 7.39909 | 0.0576371 | standard |
| 7.66436 | 0.121624 | standard |
| 7.67259 | 0.123088 | standard |
| 7.6862 | 0.124479 | standard |
| 7.69442 | 0.12028 | standard |
| 2.65987 | 1.0 | standard |
| 6.98116 | 0.11253 | standard |
| 6.98963 | 0.115921 | standard |
| 7.00069 | 0.121199 | standard |
| 7.00916 | 0.118807 | standard |
| 7.34498 | 0.0614224 | standard |
| 7.35155 | 0.064882 | standard |
| 7.36639 | 0.0956445 | standard |
| 7.37163 | 0.0928052 | standard |
| 7.38634 | 0.058369 | standard |
| 7.3929 | 0.0584737 | standard |
| 7.66733 | 0.121576 | standard |
| 7.67394 | 0.123669 | standard |
| 7.6848 | 0.124448 | standard |
| 7.69141 | 0.120832 | standard |
| 2.65987 | 1.0 | standard |
| 6.98355 | 0.113733 | standard |
| 6.99061 | 0.117028 | standard |
| 6.99981 | 0.12107 | standard |
| 7.00686 | 0.118549 | standard |
| 7.34888 | 0.0618771 | standard |
| 7.35446 | 0.0647221 | standard |
| 7.3667 | 0.0961074 | standard |
| 7.37117 | 0.0933961 | standard |
| 7.38332 | 0.0599923 | standard |
| 7.38891 | 0.0592994 | standard |
| 7.66932 | 0.122303 | standard |
| 7.67486 | 0.125316 | standard |
| 7.68388 | 0.125216 | standard |
| 7.68942 | 0.122401 | standard |
| 2.65987 | 1.0 | standard |
| 6.98535 | 0.114446 | standard |
| 6.9914 | 0.117755 | standard |
| 6.99922 | 0.121208 | standard |
| 7.00527 | 0.118588 | standard |
| 7.35176 | 0.0620438 | standard |
| 7.35646 | 0.064706 | standard |
| 7.36707 | 0.0958486 | standard |
| 7.37066 | 0.0933946 | standard |
| 7.38123 | 0.0606141 | standard |
| 7.38593 | 0.05982 | standard |
| 7.6707 | 0.122209 | standard |
| 7.67551 | 0.125184 | standard |
| 7.68318 | 0.125183 | standard |
| 7.68799 | 0.122209 | standard |
| 2.65987 | 1.0 | standard |
| 6.98594 | 0.114686 | standard |
| 6.99159 | 0.117823 | standard |
| 6.99903 | 0.121108 | standard |
| 7.00467 | 0.118552 | standard |
| 7.35287 | 0.0619992 | standard |
| 7.35728 | 0.0646038 | standard |
| 7.36714 | 0.0962714 | standard |
| 7.37059 | 0.0940257 | standard |
| 7.38041 | 0.0608872 | standard |
| 7.38482 | 0.0599334 | standard |
| 7.67132 | 0.122481 | standard |
| 7.67573 | 0.125378 | standard |
| 7.68296 | 0.125376 | standard |
| 7.68737 | 0.122481 | standard |
| 2.65987 | 1.0 | standard |
| 6.98662 | 0.115471 | standard |
| 6.99191 | 0.11859 | standard |
| 6.99881 | 0.120815 | standard |
| 7.0041 | 0.118105 | standard |
| 7.35382 | 0.0617804 | standard |
| 7.35793 | 0.0640901 | standard |
| 7.36718 | 0.0964684 | standard |
| 7.37044 | 0.0949595 | standard |
| 7.37965 | 0.061665 | standard |
| 7.38377 | 0.0603777 | standard |
| 7.67178 | 0.122176 | standard |
| 7.676 | 0.125166 | standard |
| 7.6827 | 0.125165 | standard |
| 7.68691 | 0.122175 | standard |
| 2.65987 | 1.0 | standard |
| 6.9876 | 0.115849 | standard |
| 6.99231 | 0.118964 | standard |
| 6.99841 | 0.120972 | standard |
| 7.00311 | 0.118164 | standard |
| 7.35547 | 0.0616424 | standard |
| 7.35919 | 0.0638059 | standard |
| 7.36735 | 0.095308 | standard |
| 7.37025 | 0.0941871 | standard |
| 7.3784 | 0.0617803 | standard |
| 7.38212 | 0.0604118 | standard |
| 7.67268 | 0.122734 | standard |
| 7.6763 | 0.125562 | standard |
| 7.68239 | 0.125562 | standard |
| 7.68601 | 0.122734 | standard |
| 2.65987 | 1.0 | standard |
| 6.98802 | 0.116417 | standard |
| 6.99248 | 0.119488 | standard |
| 6.99823 | 0.120691 | standard |
| 7.00269 | 0.117774 | standard |
| 7.35618 | 0.0616635 | standard |
| 7.35961 | 0.0635213 | standard |
| 7.36741 | 0.0974229 | standard |
| 7.37019 | 0.0968481 | standard |
| 7.37798 | 0.0624246 | standard |
| 7.3814 | 0.0609435 | standard |
| 7.67304 | 0.122754 | standard |
| 7.67646 | 0.125569 | standard |
| 7.68223 | 0.12557 | standard |
| 7.68565 | 0.122752 | standard |
| 2.65987 | 1.0 | standard |
| 6.98833 | 0.116492 | standard |
| 6.99257 | 0.119422 | standard |
| 6.99815 | 0.120566 | standard |
| 7.00238 | 0.11777 | standard |
| 7.35676 | 0.0614865 | standard |
| 7.3601 | 0.0633842 | standard |
| 7.36741 | 0.0974285 | standard |
| 7.3702 | 0.0968972 | standard |
| 7.37749 | 0.0623408 | standard |
| 7.38082 | 0.0607889 | standard |
| 7.67336 | 0.122889 | standard |
| 7.67659 | 0.125661 | standard |
| 7.6821 | 0.125673 | standard |
| 7.68533 | 0.122876 | standard |
| 2.65987 | 1.0 | standard |
| 6.99001 | 0.117194 | standard |
| 6.99327 | 0.120135 | standard |
| 6.99754 | 0.120674 | standard |
| 7.0008 | 0.117788 | standard |
| 7.35951 | 0.0615385 | standard |
| 7.36205 | 0.0633929 | standard |
| 7.3677 | 0.0972456 | standard |
| 7.36979 | 0.097032 | standard |
| 7.37543 | 0.0629397 | standard |
| 7.37798 | 0.0612246 | standard |
| 7.67466 | 0.122454 | standard |
| 7.67721 | 0.125355 | standard |
| 7.68138 | 0.125355 | standard |
| 7.68393 | 0.122454 | standard |