Indole-5-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02033 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Indole-5-carboxylic 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 | |
|---|---|---|---|---|---|
| 13 | 7.744 | 8.592 | 0 | 0 | 1.52 |
| 14 | 0 | 7.523 | 0 | 0 | 0 |
| 15 | 0 | 0 | 6.669 | 3.415 | 0 |
| 16 | 0 | 0 | 0 | 7.434 | 0 |
| 17 | 0 | 0 | 0 | 0 | 8.231 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.66585 | 0.820298 | standard |
| 6.67143 | 0.820298 | standard |
| 7.43166 | 0.820849 | standard |
| 7.43724 | 0.82092 | standard |
| 7.51564 | 0.721809 | standard |
| 7.52992 | 0.818323 | standard |
| 7.73653 | 0.54103 | standard |
| 7.73852 | 0.543631 | standard |
| 7.7508 | 0.480645 | standard |
| 7.75279 | 0.477656 | standard |
| 8.23027 | 1.0 | standard |
| 8.23226 | 1.0 | standard |
| 6.62424 | 0.529068 | standard |
| 6.70853 | 0.639287 | standard |
| 7.3927 | 0.752992 | standard |
| 7.47941 | 0.598322 | standard |
| 7.58679 | 1.0 | standard |
| 7.66891 | 0.733113 | standard |
| 7.68817 | 0.719893 | standard |
| 7.90751 | 0.156203 | standard |
| 8.22183 | 0.773224 | standard |
| 6.63955 | 0.634572 | standard |
| 6.69575 | 0.720098 | standard |
| 7.40869 | 0.834657 | standard |
| 7.46294 | 0.719087 | standard |
| 7.57335 | 1.0 | standard |
| 7.68606 | 0.689846 | standard |
| 7.70167 | 0.696317 | standard |
| 7.84575 | 0.228078 | standard |
| 8.22336 | 0.871509 | standard |
| 8.23803 | 0.839425 | standard |
| 6.64697 | 0.639513 | standard |
| 6.68918 | 0.701521 | standard |
| 7.41407 | 0.736557 | standard |
| 7.45644 | 1.0 | standard |
| 7.56432 | 0.912095 | standard |
| 7.69668 | 0.615592 | standard |
| 7.70943 | 0.624271 | standard |
| 7.80467 | 0.24813 | standard |
| 7.81717 | 0.261447 | standard |
| 8.22481 | 0.850919 | standard |
| 8.23737 | 0.824442 | standard |
| 6.64941 | 0.726944 | standard |
| 6.68692 | 0.78959 | standard |
| 7.41625 | 0.817381 | standard |
| 7.45583 | 0.958176 | standard |
| 7.5608 | 1.00001 | standard |
| 7.70079 | 0.671894 | standard |
| 7.71234 | 0.681782 | standard |
| 7.79651 | 0.298228 | standard |
| 7.80796 | 0.311534 | standard |
| 8.22535 | 0.95774 | standard |
| 8.23688 | 0.930259 | standard |
| 6.65137 | 0.749585 | standard |
| 6.68515 | 0.807721 | standard |
| 7.41798 | 0.829179 | standard |
| 7.4523 | 0.851762 | standard |
| 7.47041 | 0.644762 | standard |
| 7.55788 | 1.0 | standard |
| 7.70426 | 0.669215 | standard |
| 7.71488 | 0.679284 | standard |
| 7.79032 | 0.321288 | standard |
| 7.8009 | 0.333464 | standard |
| 8.22588 | 0.980596 | standard |
| 8.23643 | 0.955043 | standard |
| 6.66007 | 0.795274 | standard |
| 6.67701 | 0.825968 | standard |
| 7.42618 | 0.831406 | standard |
| 7.44302 | 0.803319 | standard |
| 7.49943 | 0.630126 | standard |
| 7.54241 | 0.906951 | standard |
| 7.7222 | 0.604758 | standard |
| 7.72786 | 0.605492 | standard |
| 7.7651 | 0.419167 | standard |
| 7.77077 | 0.417267 | standard |
| 8.22844 | 1.00005 | standard |
| 8.23409 | 1.00004 | standard |
| 6.66301 | 0.810883 | standard |
| 6.67417 | 0.810885 | standard |
| 7.42892 | 0.813017 | standard |
| 7.44008 | 0.813645 | standard |
| 7.50776 | 0.668877 | standard |
| 7.53636 | 0.857559 | standard |
| 7.72912 | 0.570725 | standard |
| 7.73295 | 0.572475 | standard |
| 7.75775 | 0.447619 | standard |
| 7.76158 | 0.44512 | standard |
| 8.22938 | 0.999894 | standard |
| 8.23311 | 1.00007 | standard |
| 6.66438 | 0.811325 | standard |
| 6.6728 | 0.811326 | standard |
| 7.43029 | 0.812536 | standard |
| 7.43871 | 0.812787 | standard |
| 7.51177 | 0.691791 | standard |
| 7.53319 | 0.834395 | standard |
| 7.73271 | 0.551356 | standard |
| 7.7357 | 0.553612 | standard |
| 7.75424 | 0.464787 | standard |
| 7.75707 | 0.462123 | standard |
| 8.22986 | 1.00004 | standard |
| 8.23268 | 1.00004 | standard |
| 6.66526 | 0.812009 | standard |
| 6.67202 | 0.81201 | standard |
| 7.43108 | 0.812791 | standard |
| 7.43783 | 0.812917 | standard |
| 7.51405 | 0.706109 | standard |
| 7.53126 | 0.820209 | standard |
| 7.73501 | 0.543881 | standard |
| 7.73737 | 0.546304 | standard |
| 7.75215 | 0.471275 | standard |
| 7.75451 | 0.468376 | standard |
| 8.23011 | 0.99961 | standard |
| 8.23238 | 1.00005 | standard |
| 6.66585 | 0.820294 | standard |
| 6.67143 | 0.820294 | standard |
| 7.43166 | 0.820845 | standard |
| 7.43724 | 0.820916 | standard |
| 7.51564 | 0.721804 | standard |
| 7.52992 | 0.818317 | standard |
| 7.73653 | 0.54103 | standard |
| 7.73852 | 0.543632 | standard |
| 7.7508 | 0.480645 | standard |
| 7.75279 | 0.477656 | standard |
| 8.23027 | 1.0 | standard |
| 8.23226 | 1.0 | standard |
| 6.66624 | 0.816101 | standard |
| 6.67104 | 0.816101 | standard |
| 7.43206 | 0.816506 | standard |
| 7.43685 | 0.816551 | standard |
| 7.51673 | 0.725126 | standard |
| 7.52893 | 0.807539 | standard |
| 7.73773 | 0.546676 | standard |
| 7.73921 | 0.548977 | standard |
| 7.74987 | 0.485077 | standard |
| 7.75153 | 0.482187 | standard |
| 8.23044 | 1.00026 | standard |
| 8.2321 | 1.00026 | standard |
| 6.66633 | 0.806958 | standard |
| 6.67084 | 0.806958 | standard |
| 7.43225 | 0.807308 | standard |
| 7.43676 | 0.807344 | standard |
| 7.51713 | 0.720093 | standard |
| 7.52858 | 0.79515 | standard |
| 7.73805 | 0.52461 | standard |
| 7.73968 | 0.527295 | standard |
| 7.74957 | 0.486622 | standard |
| 7.75103 | 0.483929 | standard |
| 8.23054 | 1.00025 | standard |
| 8.232 | 1.00025 | standard |
| 6.66653 | 0.811643 | standard |
| 6.67074 | 0.811643 | standard |
| 7.43235 | 0.811953 | standard |
| 7.43656 | 0.811983 | standard |
| 7.51753 | 0.726372 | standard |
| 7.52823 | 0.798172 | standard |
| 7.73845 | 0.533103 | standard |
| 7.73987 | 0.535571 | standard |
| 7.74925 | 0.488223 | standard |
| 7.75067 | 0.485492 | standard |
| 8.23051 | 1.00049 | standard |
| 8.23192 | 1.00049 | standard |
| 6.66673 | 0.814096 | standard |
| 6.67045 | 0.814097 | standard |
| 7.43264 | 0.814343 | standard |
| 7.43636 | 0.814364 | standard |
| 7.51812 | 0.731891 | standard |
| 7.52764 | 0.795883 | standard |
| 7.73912 | 0.530372 | standard |
| 7.74039 | 0.532982 | standard |
| 7.74863 | 0.490929 | standard |
| 7.7499 | 0.488075 | standard |
| 8.23059 | 1.00005 | standard |
| 8.23185 | 1.00005 | standard |
| 6.66683 | 0.811967 | standard |
| 6.67035 | 0.811967 | standard |
| 7.43274 | 0.812187 | standard |
| 7.43627 | 0.812205 | standard |
| 7.51842 | 0.731609 | standard |
| 7.52744 | 0.792086 | standard |
| 7.73941 | 0.52921 | standard |
| 7.74059 | 0.531779 | standard |
| 7.74843 | 0.491931 | standard |
| 7.74961 | 0.489137 | standard |
| 8.23068 | 1.00001 | standard |
| 8.23186 | 1.00001 | standard |
| 6.66692 | 0.805136 | standard |
| 6.67035 | 0.805136 | standard |
| 7.43274 | 0.805335 | standard |
| 7.43617 | 0.80535 | standard |
| 7.51862 | 0.729086 | standard |
| 7.52724 | 0.786253 | standard |
| 7.73971 | 0.528195 | standard |
| 7.74079 | 0.530685 | standard |
| 7.74819 | 0.480994 | standard |
| 7.74945 | 0.477887 | standard |
| 8.23068 | 1.0 | standard |
| 8.23176 | 1.0 | standard |
| 6.66731 | 0.818313 | standard |
| 6.66996 | 0.818313 | standard |
| 7.43313 | 0.818433 | standard |
| 7.43578 | 0.81844 | standard |
| 7.51961 | 0.747875 | standard |
| 7.52625 | 0.792612 | standard |
| 7.74073 | 0.52451 | standard |
| 7.74165 | 0.527316 | standard |
| 7.74741 | 0.514983 | standard |
| 7.74814 | 0.512592 | standard |
| 8.23081 | 1.0014 | standard |
| 8.23172 | 1.0014 | standard |