1-(3-Chloro-2-hydroxyphenyl)ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05361 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(3-Chloro-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 | 2.703 | -14.0 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 2.703 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.703 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.013 | 8.246 | 8.246 |
| 16 | 0 | 0 | 0 | 0 | 7.706 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.906 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.70272 | 1.0 | standard |
| 6.99948 | 0.0860732 | standard |
| 7.01316 | 0.168678 | standard |
| 7.02694 | 0.0864571 | standard |
| 7.69914 | 0.169504 | standard |
| 7.71292 | 0.168685 | standard |
| 7.8991 | 0.169093 | standard |
| 7.91288 | 0.16909 | standard |
| 2.70272 | 1.0 | standard |
| 6.78389 | 0.0516461 | standard |
| 6.98663 | 0.151431 | standard |
| 7.18938 | 0.137043 | standard |
| 7.61914 | 0.21769 | standard |
| 7.8184 | 0.32108 | standard |
| 8.01995 | 0.131322 | standard |
| 2.70272 | 1.0 | standard |
| 6.86498 | 0.060971 | standard |
| 7.00138 | 0.161512 | standard |
| 7.1377 | 0.11888 | standard |
| 7.64434 | 0.202115 | standard |
| 7.78108 | 0.150569 | standard |
| 7.84307 | 0.203108 | standard |
| 7.97947 | 0.144822 | standard |
| 2.70272 | 1.0 | standard |
| 6.90402 | 0.0665266 | standard |
| 7.00652 | 0.164958 | standard |
| 7.10914 | 0.110118 | standard |
| 7.65836 | 0.192949 | standard |
| 7.76106 | 0.147959 | standard |
| 7.85767 | 0.189575 | standard |
| 7.96022 | 0.150389 | standard |
| 2.70272 | 1.0 | standard |
| 6.9167 | 0.0683042 | standard |
| 7.00796 | 0.165775 | standard |
| 7.09922 | 0.107269 | standard |
| 7.66325 | 0.191141 | standard |
| 7.75456 | 0.149511 | standard |
| 7.8627 | 0.187674 | standard |
| 7.95392 | 0.152463 | standard |
| 2.70272 | 1.0 | standard |
| 6.92681 | 0.0700293 | standard |
| 7.00895 | 0.16639 | standard |
| 7.09119 | 0.105004 | standard |
| 7.66726 | 0.188947 | standard |
| 7.74945 | 0.150418 | standard |
| 7.86677 | 0.185602 | standard |
| 7.94891 | 0.153449 | standard |
| 2.70272 | 1.0 | standard |
| 6.97103 | 0.0779733 | standard |
| 7.01227 | 0.168497 | standard |
| 7.05341 | 0.094888 | standard |
| 7.68595 | 0.179188 | standard |
| 7.72714 | 0.159756 | standard |
| 7.88581 | 0.176465 | standard |
| 7.927 | 0.162441 | standard |
| 2.70272 | 1.0 | standard |
| 6.9854 | 0.0814652 | standard |
| 7.01286 | 0.16887 | standard |
| 7.04033 | 0.0904261 | standard |
| 7.69249 | 0.175186 | standard |
| 7.71996 | 0.162837 | standard |
| 7.89245 | 0.172613 | standard |
| 7.91992 | 0.165401 | standard |
| 2.70272 | 1.0 | standard |
| 6.99244 | 0.0839792 | standard |
| 7.01306 | 0.169035 | standard |
| 7.03368 | 0.0882331 | standard |
| 7.69577 | 0.172419 | standard |
| 7.71639 | 0.165915 | standard |
| 7.89572 | 0.170121 | standard |
| 7.91635 | 0.168213 | standard |
| 2.70272 | 1.0 | standard |
| 6.9967 | 0.0855791 | standard |
| 7.01316 | 0.169042 | standard |
| 7.02962 | 0.0865182 | standard |
| 7.69775 | 0.170032 | standard |
| 7.71431 | 0.168073 | standard |
| 7.89781 | 0.169087 | standard |
| 7.91426 | 0.169072 | standard |
| 2.70272 | 1.0 | standard |
| 6.99948 | 0.0860721 | standard |
| 7.01316 | 0.168673 | standard |
| 7.02694 | 0.0861251 | standard |
| 7.69914 | 0.1695 | standard |
| 7.71292 | 0.168354 | standard |
| 7.8991 | 0.169088 | standard |
| 7.91288 | 0.168758 | standard |
| 2.70272 | 1.0 | standard |
| 7.00146 | 0.0860931 | standard |
| 7.01326 | 0.169154 | standard |
| 7.02506 | 0.0860951 | standard |
| 7.70013 | 0.169211 | standard |
| 7.71183 | 0.169227 | standard |
| 7.90009 | 0.169172 | standard |
| 7.91189 | 0.169184 | standard |
| 2.70272 | 1.0 | standard |
| 7.00225 | 0.0860491 | standard |
| 7.01326 | 0.16903 | standard |
| 7.02426 | 0.0860491 | standard |
| 7.70052 | 0.169087 | standard |
| 7.71143 | 0.169136 | standard |
| 7.90048 | 0.169044 | standard |
| 7.91149 | 0.169089 | standard |
| 2.70272 | 1.0 | standard |
| 7.00295 | 0.0860221 | standard |
| 7.01326 | 0.168959 | standard |
| 7.02357 | 0.0860511 | standard |
| 7.70082 | 0.168971 | standard |
| 7.71113 | 0.169063 | standard |
| 7.90078 | 0.168972 | standard |
| 7.91109 | 0.169062 | standard |
| 2.70272 | 1.0 | standard |
| 7.00414 | 0.0860752 | standard |
| 7.01326 | 0.169076 | standard |
| 7.02248 | 0.0859581 | standard |
| 7.70142 | 0.169112 | standard |
| 7.71054 | 0.169048 | standard |
| 7.90138 | 0.169113 | standard |
| 7.9105 | 0.169047 | standard |
| 2.70272 | 1.0 | standard |
| 7.00463 | 0.0857792 | standard |
| 7.01326 | 0.16907 | standard |
| 7.02198 | 0.0860291 | standard |
| 7.70161 | 0.169052 | standard |
| 7.71034 | 0.168761 | standard |
| 7.90157 | 0.169052 | standard |
| 7.9103 | 0.16876 | standard |
| 2.70272 | 1.0 | standard |
| 7.00503 | 0.0860652 | standard |
| 7.01326 | 0.169091 | standard |
| 7.02149 | 0.0860652 | standard |
| 7.70181 | 0.1691 | standard |
| 7.71004 | 0.1691 | standard |
| 7.90187 | 0.1691 | standard |
| 7.9101 | 0.169099 | standard |
| 2.70272 | 1.0 | standard |
| 7.00691 | 0.0860511 | standard |
| 7.01326 | 0.169077 | standard |
| 7.0196 | 0.0859071 | standard |
| 7.7028 | 0.169083 | standard |
| 7.70915 | 0.16894 | standard |
| 7.90276 | 0.169083 | standard |
| 7.90911 | 0.16894 | standard |