Ethyl 3-chlorophenylacetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01024 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11ClO2/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7H2,1H3 | |
| Note 1 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl 3-chlorophenylacetate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 1.239 | -14.0 | -14.0 | 7.481 | 7.481 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 1.239 | -14.0 | 7.481 | 7.481 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 1.239 | 7.481 | 7.481 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 4.176 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 4.176 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.241 | 5.692 | 4.29 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.364 | 1.808 | 2.42 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.364 | 2.833 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.366 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.737 | -14.0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.737 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.22661 | 0.389408 | standard |
| 1.23908 | 0.762451 | standard |
| 1.25154 | 0.389873 | standard |
| 3.73714 | 1.0 | standard |
| 4.1572 | 0.133607 | standard |
| 4.16966 | 0.382946 | standard |
| 4.18212 | 0.384312 | standard |
| 4.19457 | 0.133623 | standard |
| 7.23312 | 0.0855086 | standard |
| 7.2369 | 0.122627 | standard |
| 7.2417 | 0.165791 | standard |
| 7.24901 | 0.113667 | standard |
| 7.36165 | 0.543015 | standard |
| 7.36758 | 0.736524 | standard |
| 1.04729 | 0.236618 | standard |
| 1.2334 | 0.544724 | standard |
| 1.41924 | 0.307251 | standard |
| 3.73715 | 0.763513 | standard |
| 3.90426 | 0.126117 | standard |
| 4.08992 | 0.279781 | standard |
| 4.27618 | 0.248036 | standard |
| 4.46382 | 0.0766782 | standard |
| 7.10109 | 0.0345241 | standard |
| 7.34126 | 1.0 | standard |
| 1.11212 | 0.330546 | standard |
| 1.23649 | 0.715199 | standard |
| 1.36086 | 0.390282 | standard |
| 3.73714 | 0.965147 | standard |
| 3.99313 | 0.142352 | standard |
| 4.11733 | 0.365921 | standard |
| 4.24168 | 0.339358 | standard |
| 4.3664 | 0.109123 | standard |
| 7.15951 | 0.0555591 | standard |
| 7.24379 | 0.201229 | standard |
| 7.34654 | 1.0 | standard |
| 1.14427 | 0.358881 | standard |
| 1.23763 | 0.751348 | standard |
| 1.33097 | 0.401818 | standard |
| 3.73714 | 1.0 | standard |
| 4.03802 | 0.143631 | standard |
| 4.13129 | 0.381779 | standard |
| 4.22467 | 0.364245 | standard |
| 4.31813 | 0.118885 | standard |
| 7.19274 | 0.0662151 | standard |
| 7.24321 | 0.19828 | standard |
| 7.28916 | 0.255169 | standard |
| 7.34968 | 0.907061 | standard |
| 7.38487 | 0.421776 | standard |
| 1.15494 | 0.365877 | standard |
| 1.23794 | 0.752444 | standard |
| 1.32096 | 0.401272 | standard |
| 3.73714 | 1.0 | standard |
| 4.05308 | 0.142654 | standard |
| 4.13606 | 0.382101 | standard |
| 4.21905 | 0.36765 | standard |
| 4.30204 | 0.123146 | standard |
| 7.20037 | 0.0700101 | standard |
| 7.24321 | 0.193494 | standard |
| 7.28477 | 0.217654 | standard |
| 7.29959 | 0.188819 | standard |
| 7.35091 | 0.864726 | standard |
| 7.38386 | 0.446987 | standard |
| 1.16346 | 0.369707 | standard |
| 1.23817 | 0.756353 | standard |
| 1.31288 | 0.397936 | standard |
| 3.73714 | 1.0 | standard |
| 4.06525 | 0.13947 | standard |
| 4.13986 | 0.382306 | standard |
| 4.21459 | 0.371972 | standard |
| 4.28933 | 0.124534 | standard |
| 7.20633 | 0.0731281 | standard |
| 7.24321 | 0.189608 | standard |
| 7.28111 | 0.194382 | standard |
| 7.35192 | 0.832026 | standard |
| 7.38254 | 0.46979 | standard |
| 1.20146 | 0.386863 | standard |
| 1.23888 | 0.761823 | standard |
| 1.27622 | 0.38994 | standard |
| 3.73714 | 1.0 | standard |
| 4.12018 | 0.133193 | standard |
| 4.15752 | 0.380707 | standard |
| 4.1949 | 0.384567 | standard |
| 4.23228 | 0.133166 | standard |
| 7.21581 | 0.0709911 | standard |
| 7.22696 | 0.0944612 | standard |
| 7.24217 | 0.171041 | standard |
| 7.25376 | 0.119453 | standard |
| 7.26336 | 0.130962 | standard |
| 7.35736 | 0.6929 | standard |
| 7.37379 | 0.594863 | standard |
| 1.21405 | 0.389086 | standard |
| 1.23903 | 0.76244 | standard |
| 1.26391 | 0.389203 | standard |
| 3.73714 | 1.0 | standard |
| 4.13862 | 0.133317 | standard |
| 4.16352 | 0.382302 | standard |
| 4.18848 | 0.384394 | standard |
| 4.21335 | 0.133338 | standard |
| 7.2244 | 0.0769426 | standard |
| 7.23192 | 0.104982 | standard |
| 7.24186 | 0.167745 | standard |
| 7.25175 | 0.112334 | standard |
| 7.25648 | 0.117892 | standard |
| 7.35942 | 0.633503 | standard |
| 7.37059 | 0.649526 | standard |
| 1.22037 | 0.389161 | standard |
| 1.23908 | 0.762335 | standard |
| 1.25776 | 0.389598 | standard |
| 3.73714 | 1.0 | standard |
| 4.14789 | 0.13335 | standard |
| 4.16658 | 0.383432 | standard |
| 4.18527 | 0.383427 | standard |
| 4.20399 | 0.133331 | standard |
| 7.22877 | 0.0808184 | standard |
| 7.23442 | 0.112394 | standard |
| 7.2418 | 0.167933 | standard |
| 7.25012 | 0.110907 | standard |
| 7.2528 | 0.114441 | standard |
| 7.36056 | 0.597273 | standard |
| 7.36906 | 0.684251 | standard |
| 1.22414 | 0.388854 | standard |
| 1.23908 | 0.761553 | standard |
| 1.254 | 0.389502 | standard |
| 3.73714 | 1.0 | standard |
| 4.15349 | 0.133474 | standard |
| 4.16843 | 0.383921 | standard |
| 4.1834 | 0.383798 | standard |
| 4.19834 | 0.133255 | standard |
| 7.2313 | 0.0824263 | standard |
| 7.23593 | 0.115849 | standard |
| 7.24174 | 0.166746 | standard |
| 7.24888 | 0.110181 | standard |
| 7.25064 | 0.112602 | standard |
| 7.36121 | 0.567893 | standard |
| 7.36821 | 0.711686 | standard |
| 1.22661 | 0.389866 | standard |
| 1.23908 | 0.762997 | standard |
| 1.25154 | 0.389865 | standard |
| 3.73714 | 1.0 | standard |
| 4.1572 | 0.133618 | standard |
| 4.16966 | 0.383944 | standard |
| 4.18212 | 0.384327 | standard |
| 4.19457 | 0.133621 | standard |
| 7.23312 | 0.0855569 | standard |
| 7.2369 | 0.122696 | standard |
| 7.2417 | 0.165885 | standard |
| 7.24901 | 0.113732 | standard |
| 7.36165 | 0.543323 | standard |
| 7.36758 | 0.736937 | standard |
| 1.2284 | 0.38899 | standard |
| 1.23908 | 0.762325 | standard |
| 1.24976 | 0.389546 | standard |
| 3.73714 | 1.0 | standard |
| 4.15983 | 0.133366 | standard |
| 4.17052 | 0.38395 | standard |
| 4.18122 | 0.383951 | standard |
| 4.19189 | 0.133539 | standard |
| 7.23425 | 0.0859667 | standard |
| 7.23764 | 0.124087 | standard |
| 7.24173 | 0.167835 | standard |
| 7.24795 | 0.114706 | standard |
| 7.36204 | 0.52358 | standard |
| 7.36717 | 0.761751 | standard |
| 1.22912 | 0.390063 | standard |
| 1.23908 | 0.761974 | standard |
| 1.24906 | 0.389608 | standard |
| 3.73714 | 1.0 | standard |
| 4.16092 | 0.133399 | standard |
| 4.1709 | 0.384251 | standard |
| 4.18086 | 0.383454 | standard |
| 4.1908 | 0.133613 | standard |
| 7.23473 | 0.0864387 | standard |
| 7.23788 | 0.12361 | standard |
| 7.24172 | 0.167158 | standard |
| 7.24743 | 0.1176 | standard |
| 7.36215 | 0.516992 | standard |
| 7.36704 | 0.770096 | standard |
| 1.22974 | 0.389451 | standard |
| 1.23908 | 0.761549 | standard |
| 1.24844 | 0.389827 | standard |
| 3.73714 | 1.0 | standard |
| 4.16186 | 0.133544 | standard |
| 4.17119 | 0.383523 | standard |
| 4.18053 | 0.383854 | standard |
| 4.18991 | 0.133474 | standard |
| 7.23523 | 0.0870329 | standard |
| 7.23814 | 0.124549 | standard |
| 7.24173 | 0.169314 | standard |
| 7.24707 | 0.119263 | standard |
| 7.36231 | 0.503948 | standard |
| 7.36688 | 0.778744 | standard |
| 1.2308 | 0.39044 | standard |
| 1.23913 | 0.763768 | standard |
| 1.24738 | 0.390112 | standard |
| 3.73714 | 1.0 | standard |
| 4.1634 | 0.133479 | standard |
| 4.17171 | 0.384029 | standard |
| 4.18 | 0.38464 | standard |
| 4.18832 | 0.133701 | standard |
| 7.23591 | 0.0874998 | standard |
| 7.23853 | 0.122089 | standard |
| 7.24167 | 0.168851 | standard |
| 7.24654 | 0.118553 | standard |
| 7.36251 | 0.492863 | standard |
| 7.36663 | 0.80015 | standard |
| 1.2312 | 0.389916 | standard |
| 1.23913 | 0.763917 | standard |
| 1.24696 | 0.390472 | standard |
| 3.73714 | 1.0 | standard |
| 4.16404 | 0.133627 | standard |
| 4.17194 | 0.383516 | standard |
| 4.1798 | 0.384454 | standard |
| 4.18768 | 0.133376 | standard |
| 7.23621 | 0.0879521 | standard |
| 7.23868 | 0.119198 | standard |
| 7.24167 | 0.170322 | standard |
| 7.24629 | 0.119212 | standard |
| 7.3626 | 0.484313 | standard |
| 7.36654 | 0.807033 | standard |
| 1.23159 | 0.389618 | standard |
| 1.23913 | 0.762403 | standard |
| 1.24656 | 0.389993 | standard |
| 3.73714 | 1.0 | standard |
| 4.16464 | 0.133473 | standard |
| 4.17214 | 0.383504 | standard |
| 4.1796 | 0.384021 | standard |
| 4.18709 | 0.133186 | standard |
| 7.23651 | 0.0877786 | standard |
| 7.23884 | 0.1168 | standard |
| 7.24166 | 0.171083 | standard |
| 7.24611 | 0.116565 | standard |
| 7.36262 | 0.479569 | standard |
| 7.36645 | 0.811437 | standard |
| 1.23338 | 0.390047 | standard |
| 1.23913 | 0.762753 | standard |
| 1.24488 | 0.390047 | standard |
| 3.73714 | 1.0 | standard |
| 4.16721 | 0.133587 | standard |
| 4.17296 | 0.384539 | standard |
| 4.17871 | 0.38454 | standard |
| 4.18446 | 0.133586 | standard |
| 7.23771 | 0.0895307 | standard |
| 7.23923 | 0.100772 | standard |
| 7.24166 | 0.172041 | standard |
| 7.24499 | 0.125341 | standard |
| 7.36298 | 0.447367 | standard |
| 7.36613 | 0.819786 | standard |