Ethyl 3-indoleacetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03158 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 | |
| Note 1 | 23?24 | |
| Note 2 | 21?22 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl 3-indoleacetate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.26 | 7.83 | 7.83 | 6.94 | 6.94 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 1.247 | 7.83 | 6.94 | 6.94 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.253 | 6.94 | 6.94 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 4.126 | 10.01 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 4.132 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 6.39 | 6.81 | 6.55 | 1.5 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 6.423 | 1.5 | 6.55 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.153 | 0.5 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.94 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.526 | 14.92 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.527 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.239 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.22537 | 0.390023 | standard |
| 1.23779 | 0.762943 | standard |
| 1.25025 | 0.389919 | standard |
| 3.88185 | 1.0 | standard |
| 4.16231 | 0.133551 | standard |
| 4.17476 | 0.384207 | standard |
| 4.18717 | 0.384431 | standard |
| 4.19968 | 0.133489 | standard |
| 7.15877 | 0.1098 | standard |
| 7.17172 | 0.236066 | standard |
| 7.1848 | 0.152668 | standard |
| 7.24799 | 0.142569 | standard |
| 7.26111 | 0.238781 | standard |
| 7.27401 | 0.120401 | standard |
| 7.31776 | 0.500938 | standard |
| 7.51368 | 0.266222 | standard |
| 7.52709 | 0.240774 | standard |
| 7.61822 | 0.261551 | standard |
| 7.63163 | 0.246861 | standard |
| 1.04629 | 0.290178 | standard |
| 1.23215 | 0.666469 | standard |
| 1.41779 | 0.375425 | standard |
| 3.88273 | 1.0 | standard |
| 4.09503 | 0.349924 | standard |
| 4.28114 | 0.304949 | standard |
| 4.46849 | 0.0944901 | standard |
| 6.954 | 0.0284581 | standard |
| 7.1053 | 0.151775 | standard |
| 7.15763 | 0.130758 | standard |
| 7.21228 | 0.192618 | standard |
| 7.31239 | 0.769133 | standard |
| 7.44543 | 0.363052 | standard |
| 7.49783 | 0.217448 | standard |
| 7.54356 | 0.281791 | standard |
| 7.64602 | 0.135875 | standard |
| 7.74917 | 0.103034 | standard |
| 1.11102 | 0.342042 | standard |
| 1.23525 | 0.73869 | standard |
| 1.35945 | 0.402721 | standard |
| 3.88186 | 1.0 | standard |
| 3.99802 | 0.162843 | standard |
| 4.12247 | 0.38105 | standard |
| 4.24666 | 0.350621 | standard |
| 4.37118 | 0.113284 | standard |
| 7.02392 | 0.0347631 | standard |
| 7.14377 | 0.195433 | standard |
| 7.20541 | 0.218336 | standard |
| 7.26713 | 0.380696 | standard |
| 7.28667 | 0.386281 | standard |
| 7.3174 | 0.599705 | standard |
| 7.38575 | 0.156275 | standard |
| 7.46831 | 0.252985 | standard |
| 7.56877 | 0.264498 | standard |
| 7.7004 | 0.129803 | standard |
| 7.76876 | 0.021402 | standard |
| 1.14312 | 0.358591 | standard |
| 1.23636 | 0.750063 | standard |
| 1.3296 | 0.401546 | standard |
| 3.88185 | 1.0 | standard |
| 4.04328 | 0.147836 | standard |
| 4.13644 | 0.3828 | standard |
| 4.22966 | 0.364862 | standard |
| 4.32304 | 0.119277 | standard |
| 7.06006 | 0.041452 | standard |
| 7.15037 | 0.171281 | standard |
| 7.17481 | 0.147227 | standard |
| 7.20841 | 0.264663 | standard |
| 7.24468 | 0.227255 | standard |
| 7.27375 | 0.293973 | standard |
| 7.31763 | 0.540502 | standard |
| 7.35545 | 0.143872 | standard |
| 7.42173 | 0.0584351 | standard |
| 7.47967 | 0.23668 | standard |
| 7.51478 | 0.125079 | standard |
| 7.58103 | 0.320696 | standard |
| 7.64711 | 0.0928344 | standard |
| 7.67908 | 0.146239 | standard |
| 7.73727 | 0.0191901 | standard |
| 1.15377 | 0.365718 | standard |
| 1.23668 | 0.752368 | standard |
| 1.31957 | 0.400964 | standard |
| 3.88185 | 1.0 | standard |
| 4.05832 | 0.145262 | standard |
| 4.14118 | 0.383839 | standard |
| 4.22411 | 0.368546 | standard |
| 4.307 | 0.123415 | standard |
| 7.07236 | 0.045555 | standard |
| 7.15292 | 0.174133 | standard |
| 7.18561 | 0.146409 | standard |
| 7.21012 | 0.275384 | standard |
| 7.2374 | 0.206186 | standard |
| 7.27122 | 0.27611 | standard |
| 7.31774 | 0.533652 | standard |
| 7.42844 | 0.046397 | standard |
| 7.48379 | 0.23699 | standard |
| 7.58356 | 0.274215 | standard |
| 7.67227 | 0.154195 | standard |
| 7.72765 | 0.0174561 | standard |
| 1.16229 | 0.369394 | standard |
| 1.2369 | 0.754669 | standard |
| 1.31151 | 0.397219 | standard |
| 3.88185 | 1.0 | standard |
| 4.07045 | 0.140986 | standard |
| 4.14502 | 0.38243 | standard |
| 4.21964 | 0.372097 | standard |
| 4.29429 | 0.124687 | standard |
| 7.08236 | 0.0496562 | standard |
| 7.15549 | 0.178355 | standard |
| 7.21139 | 0.283315 | standard |
| 7.2316 | 0.200035 | standard |
| 7.26952 | 0.262063 | standard |
| 7.31781 | 0.531649 | standard |
| 7.43323 | 0.038353 | standard |
| 7.4871 | 0.238792 | standard |
| 7.56757 | 0.173301 | standard |
| 7.58913 | 0.242016 | standard |
| 7.66697 | 0.160208 | standard |
| 7.72085 | 0.015921 | standard |
| 1.20027 | 0.386536 | standard |
| 1.23759 | 0.761163 | standard |
| 1.27491 | 0.3892 | standard |
| 3.88185 | 1.0 | standard |
| 4.12534 | 0.133336 | standard |
| 4.16261 | 0.380437 | standard |
| 4.19996 | 0.384052 | standard |
| 4.23729 | 0.132955 | standard |
| 7.1292 | 0.0791112 | standard |
| 7.16699 | 0.218321 | standard |
| 7.20518 | 0.200427 | standard |
| 7.22551 | 0.175426 | standard |
| 7.26372 | 0.240185 | standard |
| 7.30217 | 0.148826 | standard |
| 7.31774 | 0.513703 | standard |
| 7.44413 | 0.00656 | standard |
| 7.50244 | 0.275065 | standard |
| 7.5411 | 0.206641 | standard |
| 7.60641 | 0.264518 | standard |
| 7.64504 | 0.222208 | standard |
| 1.21286 | 0.389373 | standard |
| 1.23774 | 0.763044 | standard |
| 1.26262 | 0.38955 | standard |
| 3.88185 | 1.0 | standard |
| 4.14378 | 0.133548 | standard |
| 4.16865 | 0.383238 | standard |
| 4.19354 | 0.384071 | standard |
| 4.21841 | 0.133497 | standard |
| 7.14431 | 0.0929157 | standard |
| 7.16987 | 0.231668 | standard |
| 7.19584 | 0.177335 | standard |
| 7.23616 | 0.157993 | standard |
| 7.26218 | 0.242578 | standard |
| 7.28765 | 0.117701 | standard |
| 7.31776 | 0.503848 | standard |
| 7.5077 | 0.275196 | standard |
| 7.53408 | 0.226122 | standard |
| 7.61203 | 0.268378 | standard |
| 7.63842 | 0.239084 | standard |
| 1.2191 | 0.389989 | standard |
| 1.23779 | 0.763639 | standard |
| 1.25647 | 0.389989 | standard |
| 3.88185 | 1.0 | standard |
| 4.15304 | 0.133578 | standard |
| 4.17169 | 0.384192 | standard |
| 4.19036 | 0.384322 | standard |
| 4.20904 | 0.133523 | standard |
| 7.15164 | 0.101005 | standard |
| 7.17095 | 0.235271 | standard |
| 7.19054 | 0.16524 | standard |
| 7.24195 | 0.150297 | standard |
| 7.26155 | 0.240558 | standard |
| 7.28085 | 0.117779 | standard |
| 7.31776 | 0.502158 | standard |
| 7.51061 | 0.271682 | standard |
| 7.53059 | 0.234042 | standard |
| 7.61505 | 0.265378 | standard |
| 7.63503 | 0.243538 | standard |
| 1.22287 | 0.389521 | standard |
| 1.23779 | 0.762402 | standard |
| 1.25271 | 0.389522 | standard |
| 3.88185 | 1.0 | standard |
| 4.15859 | 0.133305 | standard |
| 4.17351 | 0.38333 | standard |
| 4.18846 | 0.384171 | standard |
| 4.20339 | 0.133282 | standard |
| 7.15595 | 0.106106 | standard |
| 7.17146 | 0.23617 | standard |
| 7.18713 | 0.157404 | standard |
| 7.24556 | 0.145362 | standard |
| 7.26125 | 0.241373 | standard |
| 7.27674 | 0.119022 | standard |
| 7.31776 | 0.500977 | standard |
| 7.51242 | 0.268464 | standard |
| 7.52848 | 0.238116 | standard |
| 7.61696 | 0.263089 | standard |
| 7.633 | 0.245299 | standard |
| 1.22537 | 0.389712 | standard |
| 1.23779 | 0.762155 | standard |
| 1.25025 | 0.389609 | standard |
| 3.88185 | 1.0 | standard |
| 4.16231 | 0.133448 | standard |
| 4.17476 | 0.384017 | standard |
| 4.18717 | 0.38413 | standard |
| 4.19968 | 0.133385 | standard |
| 7.15877 | 0.109735 | standard |
| 7.17172 | 0.235929 | standard |
| 7.1848 | 0.152579 | standard |
| 7.24799 | 0.142486 | standard |
| 7.26111 | 0.238642 | standard |
| 7.27401 | 0.12033 | standard |
| 7.31776 | 0.500644 | standard |
| 7.51368 | 0.266066 | standard |
| 7.52709 | 0.240633 | standard |
| 7.61822 | 0.261398 | standard |
| 7.63163 | 0.246717 | standard |
| 1.22716 | 0.389737 | standard |
| 1.23784 | 0.763132 | standard |
| 1.24847 | 0.389655 | standard |
| 3.88185 | 1.0 | standard |
| 4.16499 | 0.133509 | standard |
| 4.17564 | 0.384602 | standard |
| 4.18628 | 0.384245 | standard |
| 4.19695 | 0.133635 | standard |
| 7.16076 | 0.112401 | standard |
| 7.17187 | 0.237912 | standard |
| 7.18311 | 0.149027 | standard |
| 7.24978 | 0.140378 | standard |
| 7.26104 | 0.23795 | standard |
| 7.27213 | 0.121384 | standard |
| 7.31776 | 0.50062 | standard |
| 7.51455 | 0.264568 | standard |
| 7.5261 | 0.242452 | standard |
| 7.61914 | 0.260175 | standard |
| 7.63064 | 0.247631 | standard |
| 1.22785 | 0.38905 | standard |
| 1.23784 | 0.762415 | standard |
| 1.24777 | 0.389737 | standard |
| 3.88185 | 1.0 | standard |
| 4.16603 | 0.133638 | standard |
| 4.17597 | 0.384106 | standard |
| 4.18595 | 0.384424 | standard |
| 4.19591 | 0.133432 | standard |
| 7.16155 | 0.113413 | standard |
| 7.17194 | 0.238131 | standard |
| 7.18242 | 0.147578 | standard |
| 7.25052 | 0.139718 | standard |
| 7.26097 | 0.239864 | standard |
| 7.27134 | 0.121781 | standard |
| 7.31776 | 0.500378 | standard |
| 7.51495 | 0.263827 | standard |
| 7.52565 | 0.243453 | standard |
| 7.61949 | 0.259903 | standard |
| 7.63027 | 0.247925 | standard |
| 1.2285 | 0.389388 | standard |
| 1.23784 | 0.762186 | standard |
| 1.24716 | 0.389899 | standard |
| 3.88185 | 1.0 | standard |
| 4.16697 | 0.133342 | standard |
| 4.1763 | 0.383817 | standard |
| 4.18565 | 0.384348 | standard |
| 4.19497 | 0.133563 | standard |
| 7.16224 | 0.114338 | standard |
| 7.172 | 0.236543 | standard |
| 7.18177 | 0.146581 | standard |
| 7.25111 | 0.138945 | standard |
| 7.26097 | 0.238117 | standard |
| 7.27064 | 0.1222 | standard |
| 7.31776 | 0.500236 | standard |
| 7.51524 | 0.263115 | standard |
| 7.52536 | 0.244002 | standard |
| 7.61984 | 0.259081 | standard |
| 7.6299 | 0.2485 | standard |
| 1.22951 | 0.389452 | standard |
| 1.23784 | 0.763509 | standard |
| 1.24614 | 0.38949 | standard |
| 3.88185 | 1.0 | standard |
| 4.16851 | 0.133557 | standard |
| 4.17683 | 0.384089 | standard |
| 4.18509 | 0.383949 | standard |
| 4.19338 | 0.13362 | standard |
| 7.16343 | 0.118333 | standard |
| 7.17205 | 0.236184 | standard |
| 7.18078 | 0.144597 | standard |
| 7.2522 | 0.137832 | standard |
| 7.2609 | 0.239499 | standard |
| 7.26955 | 0.122905 | standard |
| 7.31776 | 0.500387 | standard |
| 7.51579 | 0.261689 | standard |
| 7.52476 | 0.245224 | standard |
| 7.62038 | 0.256495 | standard |
| 7.62935 | 0.25094 | standard |
| 1.22998 | 0.389136 | standard |
| 1.23784 | 0.763619 | standard |
| 1.24567 | 0.390241 | standard |
| 3.88185 | 1.0 | standard |
| 4.16915 | 0.133304 | standard |
| 4.17703 | 0.384289 | standard |
| 4.18488 | 0.383294 | standard |
| 4.19274 | 0.133325 | standard |
| 7.16388 | 0.118637 | standard |
| 7.17208 | 0.239982 | standard |
| 7.18033 | 0.141019 | standard |
| 7.2526 | 0.137307 | standard |
| 7.2609 | 0.237981 | standard |
| 7.26906 | 0.123202 | standard |
| 7.31776 | 0.500342 | standard |
| 7.51604 | 0.261804 | standard |
| 7.52451 | 0.245136 | standard |
| 7.62058 | 0.253878 | standard |
| 7.62911 | 0.253869 | standard |
| 1.23038 | 0.388611 | standard |
| 1.23784 | 0.763262 | standard |
| 1.24527 | 0.390006 | standard |
| 3.88185 | 1.0 | standard |
| 4.16974 | 0.133201 | standard |
| 4.17723 | 0.384369 | standard |
| 4.18466 | 0.384212 | standard |
| 4.19214 | 0.133197 | standard |
| 7.16433 | 0.119411 | standard |
| 7.17208 | 0.23868 | standard |
| 7.17999 | 0.140613 | standard |
| 7.253 | 0.136837 | standard |
| 7.2609 | 0.236381 | standard |
| 7.26866 | 0.123442 | standard |
| 7.31776 | 0.500197 | standard |
| 7.51624 | 0.261369 | standard |
| 7.52427 | 0.246054 | standard |
| 7.62083 | 0.253202 | standard |
| 7.62891 | 0.25382 | standard |
| 1.23209 | 0.389881 | standard |
| 1.23784 | 0.763298 | standard |
| 1.24359 | 0.390092 | standard |
| 3.88185 | 1.0 | standard |
| 4.17237 | 0.133698 | standard |
| 4.17809 | 0.383269 | standard |
| 4.1838 | 0.382704 | standard |
| 4.18957 | 0.133029 | standard |
| 7.16621 | 0.121632 | standard |
| 7.17224 | 0.238028 | standard |
| 7.1782 | 0.138147 | standard |
| 7.25478 | 0.135078 | standard |
| 7.26085 | 0.238387 | standard |
| 7.26678 | 0.124846 | standard |
| 7.31776 | 0.500249 | standard |
| 7.51713 | 0.259641 | standard |
| 7.52337 | 0.24784 | standard |
| 7.62177 | 0.253955 | standard |
| 7.62792 | 0.253951 | standard |