5-Fluoroindole-3-acetic acid
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.02856 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14) | ||||||||
| Note 1 | None | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Fluoroindole-3-acetic acid | 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 | |
|---|---|---|---|---|---|---|
| 15 | 7.0 | 9.159 | 0 | 0 | 2.082 | 0 |
| 16 | 0 | 7.429 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.593 | -14.0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 3.593 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.283 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.267 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.59341 | 1.0 | standard |
| 6.98232 | 0.0744365 | standard |
| 6.98551 | 0.0750257 | standard |
| 6.9983 | 0.139249 | standard |
| 7.00115 | 0.141027 | standard |
| 7.0139 | 0.0794013 | standard |
| 7.01712 | 0.0774364 | standard |
| 7.26749 | 0.514832 | standard |
| 7.27323 | 0.189025 | standard |
| 7.27654 | 0.168556 | standard |
| 7.2902 | 0.154995 | standard |
| 7.2934 | 0.153381 | standard |
| 7.41758 | 0.13368 | standard |
| 7.42486 | 0.137684 | standard |
| 7.43284 | 0.133566 | standard |
| 7.44012 | 0.128646 | standard |
| 3.59341 | 1.0 | standard |
| 6.71129 | 0.0434121 | standard |
| 6.75374 | 0.0464642 | standard |
| 6.98851 | 0.14065 | standard |
| 7.14076 | 0.205262 | standard |
| 7.18388 | 0.245862 | standard |
| 7.26847 | 0.62728 | standard |
| 7.39343 | 0.282662 | standard |
| 7.5143 | 0.105214 | standard |
| 7.62529 | 0.0827272 | standard |
| 7.7586 | 0.00705013 | standard |
| 3.59341 | 1.0 | standard |
| 6.81295 | 0.0494554 | standard |
| 6.84264 | 0.052772 | standard |
| 6.99945 | 0.135899 | standard |
| 7.12846 | 0.0988693 | standard |
| 7.18348 | 0.198541 | standard |
| 7.21779 | 0.189903 | standard |
| 7.26762 | 0.544932 | standard |
| 7.33296 | 0.227172 | standard |
| 7.34839 | 0.228606 | standard |
| 7.39285 | 0.214632 | standard |
| 7.48109 | 0.108003 | standard |
| 7.55417 | 0.0950476 | standard |
| 7.636 | 0.00548412 | standard |
| 3.59341 | 1.0 | standard |
| 6.86195 | 0.0545835 | standard |
| 6.88478 | 0.0577783 | standard |
| 6.98369 | 0.112869 | standard |
| 7.00235 | 0.135863 | standard |
| 7.09776 | 0.082865 | standard |
| 7.12229 | 0.0894932 | standard |
| 7.20951 | 0.176496 | standard |
| 7.23526 | 0.19908 | standard |
| 7.26738 | 0.529951 | standard |
| 7.3535 | 0.265152 | standard |
| 7.40617 | 0.15079 | standard |
| 7.4658 | 0.11268 | standard |
| 7.5205 | 0.103045 | standard |
| 7.57669 | 0.00588712 | standard |
| 3.59341 | 1.0 | standard |
| 6.8779 | 0.0565303 | standard |
| 6.89834 | 0.0596394 | standard |
| 6.98556 | 0.115056 | standard |
| 7.00298 | 0.136415 | standard |
| 7.08763 | 0.0811032 | standard |
| 7.10949 | 0.0855722 | standard |
| 7.21771 | 0.176622 | standard |
| 7.24125 | 0.207756 | standard |
| 7.26737 | 0.530094 | standard |
| 7.32942 | 0.197887 | standard |
| 7.35508 | 0.241043 | standard |
| 7.40807 | 0.145346 | standard |
| 7.46107 | 0.11494 | standard |
| 7.50966 | 0.106317 | standard |
| 7.55794 | 0.00607213 | standard |
| 3.59341 | 1.0 | standard |
| 6.89067 | 0.05819 | standard |
| 6.90909 | 0.0611782 | standard |
| 6.98739 | 0.117381 | standard |
| 7.00317 | 0.136608 | standard |
| 7.07951 | 0.08018 | standard |
| 7.099 | 0.0836359 | standard |
| 7.22426 | 0.179395 | standard |
| 7.26735 | 0.531663 | standard |
| 7.32465 | 0.181146 | standard |
| 7.34388 | 0.182317 | standard |
| 7.36519 | 0.167759 | standard |
| 7.40967 | 0.143327 | standard |
| 7.45734 | 0.117064 | standard |
| 7.50106 | 0.108968 | standard |
| 7.54306 | 0.00630312 | standard |
| 3.59341 | 1.0 | standard |
| 6.94646 | 0.0665691 | standard |
| 6.95596 | 0.068948 | standard |
| 6.99451 | 0.127825 | standard |
| 7.00289 | 0.138269 | standard |
| 7.04101 | 0.0782338 | standard |
| 7.05077 | 0.078746 | standard |
| 7.26706 | 0.591511 | standard |
| 7.30376 | 0.163053 | standard |
| 7.31337 | 0.15198 | standard |
| 7.39617 | 0.135703 | standard |
| 7.41801 | 0.138221 | standard |
| 7.44189 | 0.126024 | standard |
| 7.46373 | 0.120144 | standard |
| 3.59341 | 1.0 | standard |
| 6.96448 | 0.070405 | standard |
| 6.97084 | 0.0714077 | standard |
| 6.99646 | 0.133589 | standard |
| 7.00215 | 0.138904 | standard |
| 7.02762 | 0.0788151 | standard |
| 7.03408 | 0.0774362 | standard |
| 7.26759 | 0.62706 | standard |
| 7.29698 | 0.15834 | standard |
| 7.30334 | 0.153099 | standard |
| 7.40681 | 0.134353 | standard |
| 7.42136 | 0.137795 | standard |
| 7.43721 | 0.129673 | standard |
| 7.45178 | 0.12425 | standard |
| 3.59341 | 1.0 | standard |
| 6.97344 | 0.0729174 | standard |
| 6.97828 | 0.0731695 | standard |
| 6.9974 | 0.137195 | standard |
| 7.00175 | 0.139894 | standard |
| 7.02081 | 0.0797236 | standard |
| 7.0257 | 0.0773822 | standard |
| 7.26763 | 0.640365 | standard |
| 7.29357 | 0.15738 | standard |
| 7.29832 | 0.155128 | standard |
| 7.41219 | 0.133992 | standard |
| 7.42311 | 0.13774 | standard |
| 7.43503 | 0.131571 | standard |
| 7.44595 | 0.126392 | standard |
| 3.59341 | 1.0 | standard |
| 6.97883 | 0.0739098 | standard |
| 6.98266 | 0.0743779 | standard |
| 6.99802 | 0.137691 | standard |
| 7.00134 | 0.139837 | standard |
| 7.01665 | 0.0796092 | standard |
| 7.02051 | 0.0775013 | standard |
| 7.26753 | 0.537939 | standard |
| 7.27502 | 0.184502 | standard |
| 7.29151 | 0.155803 | standard |
| 7.29535 | 0.153934 | standard |
| 7.41547 | 0.133803 | standard |
| 7.4242 | 0.137759 | standard |
| 7.43369 | 0.132864 | standard |
| 7.44243 | 0.127767 | standard |
| 3.59341 | 1.0 | standard |
| 6.98232 | 0.0744365 | standard |
| 6.98551 | 0.0750266 | standard |
| 6.9983 | 0.139246 | standard |
| 7.00115 | 0.141024 | standard |
| 7.0139 | 0.0794017 | standard |
| 7.01712 | 0.0774364 | standard |
| 7.26749 | 0.514833 | standard |
| 7.27323 | 0.189028 | standard |
| 7.27654 | 0.168557 | standard |
| 7.2902 | 0.154995 | standard |
| 7.2934 | 0.153382 | standard |
| 7.41758 | 0.13368 | standard |
| 7.42486 | 0.137684 | standard |
| 7.43284 | 0.133566 | standard |
| 7.44012 | 0.128646 | standard |
| 3.59341 | 1.0 | standard |
| 6.98485 | 0.074822 | standard |
| 6.98759 | 0.0755109 | standard |
| 6.99855 | 0.139703 | standard |
| 7.00099 | 0.141232 | standard |
| 7.01193 | 0.079266 | standard |
| 7.01468 | 0.0773982 | standard |
| 7.26748 | 0.508221 | standard |
| 7.27472 | 0.169891 | standard |
| 7.27749 | 0.162232 | standard |
| 7.28918 | 0.154448 | standard |
| 7.29192 | 0.152995 | standard |
| 7.41919 | 0.133611 | standard |
| 7.42543 | 0.137693 | standard |
| 7.43227 | 0.134158 | standard |
| 7.43851 | 0.129294 | standard |
| 3.59341 | 1.0 | standard |
| 6.98591 | 0.0749878 | standard |
| 6.98847 | 0.0757163 | standard |
| 6.99869 | 0.139542 | standard |
| 7.00095 | 0.140975 | standard |
| 7.01116 | 0.0792232 | standard |
| 7.01373 | 0.0773935 | standard |
| 7.26748 | 0.506489 | standard |
| 7.27531 | 0.165309 | standard |
| 7.27789 | 0.160334 | standard |
| 7.28879 | 0.154231 | standard |
| 7.29135 | 0.15285 | standard |
| 7.4198 | 0.133593 | standard |
| 7.42562 | 0.13773 | standard |
| 7.43198 | 0.134437 | standard |
| 7.4378 | 0.129563 | standard |
| 3.59341 | 1.0 | standard |
| 6.98681 | 0.0759077 | standard |
| 6.98918 | 0.076917 | standard |
| 6.9988 | 0.139987 | standard |
| 7.00084 | 0.140648 | standard |
| 7.01045 | 0.0785552 | standard |
| 7.01283 | 0.0770412 | standard |
| 7.26748 | 0.505314 | standard |
| 7.27583 | 0.162612 | standard |
| 7.27822 | 0.159344 | standard |
| 7.28846 | 0.15444 | standard |
| 7.29083 | 0.153135 | standard |
| 7.42037 | 0.13266 | standard |
| 7.42583 | 0.137043 | standard |
| 7.43177 | 0.135502 | standard |
| 7.43723 | 0.130763 | standard |
| 3.59341 | 1.0 | standard |
| 6.98827 | 0.0761712 | standard |
| 6.99037 | 0.077202 | standard |
| 6.99892 | 0.138495 | standard |
| 7.00082 | 0.141975 | standard |
| 7.00926 | 0.0778539 | standard |
| 7.01147 | 0.076282 | standard |
| 7.26748 | 0.503754 | standard |
| 7.27662 | 0.157388 | standard |
| 7.27884 | 0.155895 | standard |
| 7.28784 | 0.152652 | standard |
| 7.29005 | 0.151341 | standard |
| 7.42127 | 0.132698 | standard |
| 7.42612 | 0.136976 | standard |
| 7.43148 | 0.135589 | standard |
| 7.43633 | 0.131011 | standard |
| 3.59341 | 1.0 | standard |
| 6.98885 | 0.0760341 | standard |
| 6.99086 | 0.0770922 | standard |
| 6.99895 | 0.140399 | standard |
| 7.0007 | 0.140961 | standard |
| 7.00878 | 0.0784772 | standard |
| 7.01079 | 0.0769886 | standard |
| 7.26747 | 0.50322 | standard |
| 7.27702 | 0.157482 | standard |
| 7.27904 | 0.156581 | standard |
| 7.28765 | 0.153832 | standard |
| 7.28966 | 0.15261 | standard |
| 7.4217 | 0.132753 | standard |
| 7.42629 | 0.137142 | standard |
| 7.43131 | 0.13584 | standard |
| 7.4359 | 0.131156 | standard |
| 3.59341 | 1.0 | standard |
| 6.9894 | 0.0760091 | standard |
| 6.99132 | 0.0770873 | standard |
| 6.99899 | 0.139901 | standard |
| 7.00065 | 0.140444 | standard |
| 7.00832 | 0.0784065 | standard |
| 7.01024 | 0.0769148 | standard |
| 7.26747 | 0.502781 | standard |
| 7.27739 | 0.156305 | standard |
| 7.27931 | 0.155795 | standard |
| 7.28748 | 0.153498 | standard |
| 7.2894 | 0.152309 | standard |
| 7.42201 | 0.132747 | standard |
| 7.42638 | 0.136989 | standard |
| 7.43122 | 0.135734 | standard |
| 7.43559 | 0.131227 | standard |
| 3.59341 | 1.0 | standard |
| 6.9918 | 0.0774392 | standard |
| 6.99326 | 0.0787121 | standard |
| 6.99918 | 0.142838 | standard |
| 7.00046 | 0.142838 | standard |
| 7.00638 | 0.0787131 | standard |
| 7.00784 | 0.0774403 | standard |
| 7.26747 | 0.501435 | standard |
| 7.27873 | 0.153926 | standard |
| 7.28019 | 0.154432 | standard |
| 7.2865 | 0.153427 | standard |
| 7.28795 | 0.152309 | standard |
| 7.4236 | 0.133401 | standard |
| 7.42696 | 0.137956 | standard |
| 7.43064 | 0.137955 | standard |
| 7.434 | 0.133397 | standard |