3-Chlorophenoxyacetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01876 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | |
| Note 1 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Chlorophenoxyacetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 7.307 | 8.36 | 8.969 | 0 | 0 | 0 |
| 14 | 0 | 7.046 | 1.417 | 1.966 | 0 | 0 |
| 15 | 0 | 0 | 6.875 | 0.895 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.003 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 4.477 | -14.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 4.477 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.47697 | 1.0 | standard |
| 6.86692 | 0.167524 | standard |
| 6.88187 | 0.179065 | standard |
| 7.00426 | 0.288099 | standard |
| 7.0385 | 0.146353 | standard |
| 7.0524 | 0.161079 | standard |
| 7.29262 | 0.139763 | standard |
| 7.30706 | 0.232099 | standard |
| 7.32143 | 0.118097 | standard |
| 4.47697 | 1.0 | standard |
| 6.72666 | 0.0776761 | standard |
| 6.76276 | 0.0785411 | standard |
| 6.78518 | 0.0794291 | standard |
| 6.98459 | 0.555463 | standard |
| 7.06754 | 0.381997 | standard |
| 7.12569 | 0.306369 | standard |
| 7.16384 | 0.397486 | standard |
| 7.36188 | 0.124272 | standard |
| 7.57361 | 0.0389321 | standard |
| 4.47697 | 1.0 | standard |
| 6.79317 | 0.105729 | standard |
| 6.95385 | 0.322233 | standard |
| 6.99823 | 0.41702 | standard |
| 7.07071 | 0.24768 | standard |
| 7.09991 | 0.241195 | standard |
| 7.19457 | 0.252397 | standard |
| 7.33569 | 0.165269 | standard |
| 7.44041 | 0.0230631 | standard |
| 7.47843 | 0.048854 | standard |
| 4.47697 | 1.0 | standard |
| 6.81355 | 0.126281 | standard |
| 6.92788 | 0.211661 | standard |
| 7.00213 | 0.443675 | standard |
| 7.06861 | 0.203693 | standard |
| 7.08906 | 0.221985 | standard |
| 7.21557 | 0.200839 | standard |
| 7.32401 | 0.178028 | standard |
| 7.4317 | 0.0544691 | standard |
| 4.47697 | 1.0 | standard |
| 6.8207 | 0.134187 | standard |
| 6.92045 | 0.203656 | standard |
| 7.00435 | 0.457434 | standard |
| 7.06735 | 0.190812 | standard |
| 7.08508 | 0.214583 | standard |
| 7.22354 | 0.181048 | standard |
| 7.32082 | 0.177777 | standard |
| 7.41579 | 0.0563692 | standard |
| 4.47697 | 1.0 | standard |
| 6.82627 | 0.140458 | standard |
| 6.91538 | 0.199525 | standard |
| 7.00592 | 0.467304 | standard |
| 7.06615 | 0.181473 | standard |
| 7.08168 | 0.208521 | standard |
| 7.23065 | 0.163584 | standard |
| 7.31878 | 0.17658 | standard |
| 7.40252 | 0.0593996 | standard |
| 4.47697 | 1.0 | standard |
| 6.85117 | 0.154612 | standard |
| 6.89571 | 0.188656 | standard |
| 7.00653 | 0.340857 | standard |
| 7.06495 | 0.179468 | standard |
| 7.26683 | 0.160854 | standard |
| 7.30969 | 0.218046 | standard |
| 7.35231 | 0.0980411 | standard |
| 4.47697 | 1.0 | standard |
| 6.85921 | 0.160849 | standard |
| 6.88896 | 0.184481 | standard |
| 7.00524 | 0.30287 | standard |
| 7.03085 | 0.146108 | standard |
| 7.05881 | 0.170275 | standard |
| 7.27929 | 0.15079 | standard |
| 7.30805 | 0.227156 | standard |
| 7.33669 | 0.108029 | standard |
| 4.47697 | 1.0 | standard |
| 6.86307 | 0.165016 | standard |
| 6.88538 | 0.180502 | standard |
| 7.00468 | 0.293845 | standard |
| 7.0347 | 0.144379 | standard |
| 7.05564 | 0.164596 | standard |
| 7.28588 | 0.145463 | standard |
| 7.30748 | 0.230885 | standard |
| 7.32901 | 0.112986 | standard |
| 4.47697 | 1.0 | standard |
| 6.86544 | 0.166 | standard |
| 6.88326 | 0.179801 | standard |
| 7.00452 | 0.28911 | standard |
| 7.03696 | 0.144962 | standard |
| 7.05364 | 0.163003 | standard |
| 7.2899 | 0.142151 | standard |
| 7.30719 | 0.230087 | standard |
| 7.3245 | 0.116017 | standard |
| 4.47697 | 1.0 | standard |
| 6.86692 | 0.167526 | standard |
| 6.88187 | 0.179067 | standard |
| 7.00426 | 0.288102 | standard |
| 7.0385 | 0.146354 | standard |
| 7.0524 | 0.161081 | standard |
| 7.29262 | 0.139762 | standard |
| 7.30706 | 0.232099 | standard |
| 7.32143 | 0.118097 | standard |
| 4.47697 | 1.0 | standard |
| 6.86806 | 0.166737 | standard |
| 6.88083 | 0.17653 | standard |
| 7.0041 | 0.287884 | standard |
| 7.03946 | 0.146449 | standard |
| 7.05149 | 0.158935 | standard |
| 7.29461 | 0.138106 | standard |
| 7.30698 | 0.232543 | standard |
| 7.31934 | 0.119552 | standard |
| 4.47697 | 1.0 | standard |
| 6.86851 | 0.171718 | standard |
| 6.88036 | 0.174485 | standard |
| 7.00417 | 0.282811 | standard |
| 7.03994 | 0.148312 | standard |
| 7.05103 | 0.159448 | standard |
| 7.2954 | 0.135666 | standard |
| 7.30697 | 0.232537 | standard |
| 7.31845 | 0.121851 | standard |
| 4.47697 | 1.0 | standard |
| 6.8689 | 0.170955 | standard |
| 6.88009 | 0.175285 | standard |
| 7.00395 | 0.284122 | standard |
| 7.04035 | 0.147759 | standard |
| 7.05075 | 0.157955 | standard |
| 7.29609 | 0.135202 | standard |
| 7.30691 | 0.235001 | standard |
| 7.31776 | 0.122224 | standard |
| 4.47697 | 1.0 | standard |
| 6.86955 | 0.17126 | standard |
| 6.87945 | 0.175109 | standard |
| 7.00401 | 0.284662 | standard |
| 7.0409 | 0.147999 | standard |
| 7.05021 | 0.158097 | standard |
| 7.29723 | 0.134624 | standard |
| 7.30691 | 0.230767 | standard |
| 7.31647 | 0.12299 | standard |
| 4.47697 | 1.0 | standard |
| 6.86979 | 0.17221 | standard |
| 6.8792 | 0.175876 | standard |
| 7.00385 | 0.283716 | standard |
| 7.04114 | 0.150128 | standard |
| 7.04992 | 0.156962 | standard |
| 7.29773 | 0.134332 | standard |
| 7.30686 | 0.234516 | standard |
| 7.31597 | 0.123243 | standard |
| 4.47697 | 1.0 | standard |
| 6.87004 | 0.168085 | standard |
| 6.879 | 0.177068 | standard |
| 7.00392 | 0.282518 | standard |
| 7.04139 | 0.147 | standard |
| 7.04972 | 0.156028 | standard |
| 7.29823 | 0.134083 | standard |
| 7.30686 | 0.23274 | standard |
| 7.31548 | 0.123547 | standard |
| 4.47697 | 1.0 | standard |
| 6.87113 | 0.173718 | standard |
| 6.87796 | 0.17372 | standard |
| 7.00378 | 0.285129 | standard |
| 7.04241 | 0.152279 | standard |
| 7.04879 | 0.14997 | standard |
| 7.30011 | 0.130236 | standard |
| 7.30681 | 0.229689 | standard |
| 7.31349 | 0.127177 | standard |