2-(1H-indol-3-yl)ethan-1-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03559 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 | |
| Note 1 | 14,16?13,15 | |
| Note 2 | 17,18?19,20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(1H-indol-3-yl)ethan-1-ol | 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 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|
| 13 | 7.158 | 7.149 | 8.263 | 1.368 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 7.244 | 1.615 | 8.571 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 7.697 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.506 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.02 | -14.0 | 7.277 | 7.277 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.02 | 7.277 | 7.277 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 3.878 | -14.0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.878 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.251 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.00812 | 0.489691 | standard |
| 3.02022 | 0.957189 | standard |
| 3.03236 | 0.490792 | standard |
| 3.86609 | 0.48969 | standard |
| 3.87818 | 0.957189 | standard |
| 3.89032 | 0.490795 | standard |
| 7.14397 | 0.14688 | standard |
| 7.14542 | 0.149691 | standard |
| 7.15741 | 0.329148 | standard |
| 7.16946 | 0.20288 | standard |
| 7.17091 | 0.200049 | standard |
| 7.23018 | 0.180236 | standard |
| 7.23234 | 0.186185 | standard |
| 7.24441 | 0.369024 | standard |
| 7.2507 | 1.00008 | standard |
| 7.25559 | 0.239323 | standard |
| 7.25815 | 0.189711 | standard |
| 7.4988 | 0.349673 | standard |
| 7.50025 | 0.350567 | standard |
| 7.51292 | 0.310554 | standard |
| 7.51457 | 0.309224 | standard |
| 7.68957 | 0.318086 | standard |
| 7.6918 | 0.32052 | standard |
| 7.70323 | 0.303812 | standard |
| 7.70553 | 0.300874 | standard |
| 2.80597 | 0.151217 | standard |
| 2.84176 | 0.166391 | standard |
| 3.01546 | 0.490692 | standard |
| 3.1829 | 0.411975 | standard |
| 3.71546 | 0.41201 | standard |
| 3.88294 | 0.490749 | standard |
| 4.05676 | 0.166559 | standard |
| 4.09237 | 0.15144 | standard |
| 6.95459 | 0.0503671 | standard |
| 7.04545 | 0.196533 | standard |
| 7.12083 | 0.226889 | standard |
| 7.25148 | 1.0 | standard |
| 7.41685 | 0.46626 | standard |
| 7.48134 | 0.24365 | standard |
| 7.59736 | 0.357361 | standard |
| 7.68059 | 0.222349 | standard |
| 7.76499 | 0.119357 | standard |
| 7.83725 | 0.128264 | standard |
| 2.89549 | 0.194588 | standard |
| 3.01507 | 0.501794 | standard |
| 3.132 | 0.36302 | standard |
| 3.7664 | 0.363034 | standard |
| 3.88331 | 0.501373 | standard |
| 4.00286 | 0.194222 | standard |
| 6.98683 | 0.0282431 | standard |
| 7.02161 | 0.048425 | standard |
| 7.11279 | 0.197728 | standard |
| 7.1341 | 0.210336 | standard |
| 7.18598 | 0.326007 | standard |
| 7.25084 | 1.0 | standard |
| 7.35487 | 0.146088 | standard |
| 7.39904 | 0.138819 | standard |
| 7.44148 | 0.300011 | standard |
| 7.47701 | 0.173318 | standard |
| 7.51445 | 0.126692 | standard |
| 7.5382 | 0.116902 | standard |
| 7.57209 | 0.132321 | standard |
| 7.6234 | 0.286352 | standard |
| 7.6702 | 0.152531 | standard |
| 7.70221 | 0.151266 | standard |
| 7.7453 | 0.109534 | standard |
| 7.78742 | 0.134819 | standard |
| 2.92555 | 0.257883 | standard |
| 3.01617 | 0.61661 | standard |
| 3.10591 | 0.404399 | standard |
| 3.79253 | 0.403494 | standard |
| 3.88222 | 0.616624 | standard |
| 3.97295 | 0.257871 | standard |
| 7.03325 | 0.0400721 | standard |
| 7.05657 | 0.0590662 | standard |
| 7.11996 | 0.180942 | standard |
| 7.14431 | 0.299691 | standard |
| 7.19241 | 0.382356 | standard |
| 7.24924 | 1.0 | standard |
| 7.33063 | 0.125721 | standard |
| 7.35947 | 0.0869625 | standard |
| 7.4164 | 0.0756821 | standard |
| 7.45498 | 0.300384 | standard |
| 7.47873 | 0.196769 | standard |
| 7.55209 | 0.127716 | standard |
| 7.58022 | 0.143449 | standard |
| 7.64144 | 0.257835 | standard |
| 7.67177 | 0.169887 | standard |
| 7.71728 | 0.129243 | standard |
| 7.73423 | 0.133413 | standard |
| 7.76342 | 0.163068 | standard |
| 2.93629 | 0.289328 | standard |
| 3.01684 | 0.674738 | standard |
| 3.09696 | 0.427725 | standard |
| 3.80143 | 0.427734 | standard |
| 3.88155 | 0.674745 | standard |
| 3.96214 | 0.288539 | standard |
| 7.04859 | 0.046857 | standard |
| 7.06826 | 0.065342 | standard |
| 7.12564 | 0.188647 | standard |
| 7.15059 | 0.291452 | standard |
| 7.19426 | 0.40887 | standard |
| 7.24993 | 1.0 | standard |
| 7.32183 | 0.128227 | standard |
| 7.34539 | 0.0869115 | standard |
| 7.42126 | 0.0630282 | standard |
| 7.45982 | 0.30634 | standard |
| 7.48037 | 0.214029 | standard |
| 7.54716 | 0.141145 | standard |
| 7.5703 | 0.155487 | standard |
| 7.61135 | 0.06633 | standard |
| 7.64721 | 0.263262 | standard |
| 7.67353 | 0.187538 | standard |
| 7.73015 | 0.150281 | standard |
| 7.75559 | 0.179765 | standard |
| 2.94492 | 0.309911 | standard |
| 3.01744 | 0.710843 | standard |
| 3.08971 | 0.438342 | standard |
| 3.80878 | 0.438374 | standard |
| 3.881 | 0.708975 | standard |
| 3.95352 | 0.309065 | standard |
| 7.06075 | 0.052448 | standard |
| 7.07761 | 0.0698983 | standard |
| 7.13026 | 0.193936 | standard |
| 7.15056 | 0.252031 | standard |
| 7.19554 | 0.420563 | standard |
| 7.25021 | 1.0 | standard |
| 7.31461 | 0.129264 | standard |
| 7.33487 | 0.0907287 | standard |
| 7.37435 | 0.0281251 | standard |
| 7.42454 | 0.0518591 | standard |
| 7.46392 | 0.308666 | standard |
| 7.48207 | 0.22832 | standard |
| 7.54216 | 0.152821 | standard |
| 7.56288 | 0.167427 | standard |
| 7.61329 | 0.0510203 | standard |
| 7.65192 | 0.266406 | standard |
| 7.6752 | 0.202052 | standard |
| 7.72651 | 0.164564 | standard |
| 7.74935 | 0.18978 | standard |
| 2.98326 | 0.367507 | standard |
| 3.01955 | 0.777959 | standard |
| 3.05585 | 0.433203 | standard |
| 3.84255 | 0.433182 | standard |
| 3.87887 | 0.776937 | standard |
| 3.91524 | 0.367447 | standard |
| 7.11287 | 0.0844516 | standard |
| 7.11907 | 0.0933358 | standard |
| 7.1543 | 0.233668 | standard |
| 7.18716 | 0.226506 | standard |
| 7.19559 | 0.251975 | standard |
| 7.21232 | 0.204174 | standard |
| 7.2508 | 1.00001 | standard |
| 7.28019 | 0.13628 | standard |
| 7.28824 | 0.115699 | standard |
| 7.43123 | 0.008371 | standard |
| 7.48398 | 0.298189 | standard |
| 7.49085 | 0.286929 | standard |
| 7.52545 | 0.221404 | standard |
| 7.53236 | 0.216843 | standard |
| 7.67407 | 0.265635 | standard |
| 7.68274 | 0.258158 | standard |
| 7.71374 | 0.231173 | standard |
| 7.72241 | 0.227385 | standard |
| 2.99579 | 0.392482 | standard |
| 3.01997 | 0.808991 | standard |
| 3.0442 | 0.438341 | standard |
| 3.85424 | 0.437169 | standard |
| 3.87845 | 0.807626 | standard |
| 3.90271 | 0.392391 | standard |
| 7.12888 | 0.104011 | standard |
| 7.13234 | 0.108578 | standard |
| 7.15591 | 0.263933 | standard |
| 7.17936 | 0.197101 | standard |
| 7.1832 | 0.193683 | standard |
| 7.21648 | 0.163918 | standard |
| 7.22165 | 0.175331 | standard |
| 7.25053 | 1.00003 | standard |
| 7.26817 | 0.150055 | standard |
| 7.27313 | 0.131805 | standard |
| 7.49128 | 0.299666 | standard |
| 7.49501 | 0.298666 | standard |
| 7.51942 | 0.24957 | standard |
| 7.52308 | 0.24603 | standard |
| 7.68181 | 0.271113 | standard |
| 7.68683 | 0.274198 | standard |
| 7.7088 | 0.249542 | standard |
| 7.71382 | 0.245948 | standard |
| 3.00198 | 0.436395 | standard |
| 3.02012 | 0.887916 | standard |
| 3.03825 | 0.473198 | standard |
| 3.86014 | 0.473188 | standard |
| 3.87828 | 0.887833 | standard |
| 3.89651 | 0.43621 | standard |
| 7.1365 | 0.124138 | standard |
| 7.13898 | 0.127914 | standard |
| 7.15677 | 0.295866 | standard |
| 7.17459 | 0.199506 | standard |
| 7.17725 | 0.195287 | standard |
| 7.22324 | 0.172622 | standard |
| 7.22684 | 0.181426 | standard |
| 7.25057 | 1.00026 | standard |
| 7.26205 | 0.177543 | standard |
| 7.26559 | 0.155509 | standard |
| 7.49495 | 0.325404 | standard |
| 7.49751 | 0.325682 | standard |
| 7.5162 | 0.279147 | standard |
| 7.51877 | 0.278167 | standard |
| 7.68566 | 0.296749 | standard |
| 7.68918 | 0.299794 | standard |
| 7.70606 | 0.279135 | standard |
| 7.70958 | 0.275877 | standard |
| 3.00565 | 0.472238 | standard |
| 3.02019 | 0.93685 | standard |
| 3.03473 | 0.486357 | standard |
| 3.86371 | 0.487848 | standard |
| 3.87823 | 0.93558 | standard |
| 3.89279 | 0.470799 | standard |
| 7.14091 | 0.136516 | standard |
| 7.14293 | 0.140004 | standard |
| 7.15724 | 0.316812 | standard |
| 7.17159 | 0.204066 | standard |
| 7.17342 | 0.200807 | standard |
| 7.22733 | 0.17699 | standard |
| 7.23015 | 0.184331 | standard |
| 7.24485 | 0.390141 | standard |
| 7.25066 | 1.00054 | standard |
| 7.25837 | 0.204399 | standard |
| 7.26116 | 0.174552 | standard |
| 7.49725 | 0.341088 | standard |
| 7.49917 | 0.341724 | standard |
| 7.51432 | 0.304163 | standard |
| 7.51614 | 0.30304 | standard |
| 7.68804 | 0.313181 | standard |
| 7.69071 | 0.31591 | standard |
| 7.70436 | 0.295281 | standard |
| 7.70717 | 0.292155 | standard |
| 3.00812 | 0.489691 | standard |
| 3.02022 | 0.957188 | standard |
| 3.03236 | 0.490792 | standard |
| 3.86609 | 0.48969 | standard |
| 3.87818 | 0.957189 | standard |
| 3.89032 | 0.490795 | standard |
| 7.14397 | 0.14688 | standard |
| 7.14542 | 0.149692 | standard |
| 7.15741 | 0.329149 | standard |
| 7.16946 | 0.202882 | standard |
| 7.17091 | 0.200051 | standard |
| 7.23018 | 0.180237 | standard |
| 7.23234 | 0.186187 | standard |
| 7.24441 | 0.369027 | standard |
| 7.2507 | 1.00008 | standard |
| 7.25559 | 0.239326 | standard |
| 7.25815 | 0.189713 | standard |
| 7.4988 | 0.349675 | standard |
| 7.50025 | 0.350569 | standard |
| 7.51292 | 0.310556 | standard |
| 7.51457 | 0.309225 | standard |
| 7.68957 | 0.318087 | standard |
| 7.6918 | 0.320521 | standard |
| 7.70323 | 0.303814 | standard |
| 7.70553 | 0.300876 | standard |
| 3.00986 | 0.493684 | standard |
| 3.02027 | 0.965296 | standard |
| 3.03067 | 0.493683 | standard |
| 3.86782 | 0.493873 | standard |
| 3.87818 | 0.962064 | standard |
| 3.88854 | 0.493874 | standard |
| 7.14596 | 0.150142 | standard |
| 7.14726 | 0.15289 | standard |
| 7.15757 | 0.330206 | standard |
| 7.1679 | 0.198398 | standard |
| 7.1692 | 0.195662 | standard |
| 7.2321 | 0.176397 | standard |
| 7.23407 | 0.182064 | standard |
| 7.24429 | 0.35569 | standard |
| 7.24637 | 0.320645 | standard |
| 7.25071 | 1.0 | standard |
| 7.49982 | 0.347241 | standard |
| 7.50112 | 0.34836 | standard |
| 7.512 | 0.318713 | standard |
| 7.5133 | 0.317386 | standard |
| 7.69062 | 0.316738 | standard |
| 7.69259 | 0.319372 | standard |
| 7.70241 | 0.306491 | standard |
| 7.70437 | 0.30371 | standard |
| 3.01055 | 0.493509 | standard |
| 3.02027 | 0.964959 | standard |
| 3.02998 | 0.493507 | standard |
| 3.86851 | 0.493802 | standard |
| 3.87815 | 0.962915 | standard |
| 3.88784 | 0.49362 | standard |
| 7.14685 | 0.155834 | standard |
| 7.14793 | 0.157184 | standard |
| 7.15755 | 0.332155 | standard |
| 7.16717 | 0.195137 | standard |
| 7.16845 | 0.192364 | standard |
| 7.23289 | 0.176226 | standard |
| 7.23467 | 0.181434 | standard |
| 7.24428 | 0.350169 | standard |
| 7.24598 | 0.305635 | standard |
| 7.25072 | 1.00002 | standard |
| 7.50033 | 0.351358 | standard |
| 7.50141 | 0.352369 | standard |
| 7.51172 | 0.324263 | standard |
| 7.51279 | 0.323078 | standard |
| 7.69111 | 0.318023 | standard |
| 7.69289 | 0.320555 | standard |
| 7.7021 | 0.310572 | standard |
| 7.70388 | 0.306457 | standard |
| 3.01115 | 0.490755 | standard |
| 3.02027 | 0.959636 | standard |
| 3.02938 | 0.490755 | standard |
| 3.86911 | 0.491157 | standard |
| 3.87813 | 0.959824 | standard |
| 3.88725 | 0.49078 | standard |
| 7.14753 | 0.156709 | standard |
| 7.14856 | 0.159091 | standard |
| 7.15768 | 0.329778 | standard |
| 7.1667 | 0.192952 | standard |
| 7.16773 | 0.190585 | standard |
| 7.23356 | 0.173394 | standard |
| 7.23528 | 0.178414 | standard |
| 7.24427 | 0.34243 | standard |
| 7.24579 | 0.291654 | standard |
| 7.25072 | 1.00008 | standard |
| 7.5007 | 0.348031 | standard |
| 7.50173 | 0.349065 | standard |
| 7.51125 | 0.31531 | standard |
| 7.51248 | 0.313888 | standard |
| 7.69149 | 0.308463 | standard |
| 7.69321 | 0.310871 | standard |
| 7.70179 | 0.310871 | standard |
| 7.70351 | 0.308459 | standard |
| 3.01219 | 0.481376 | standard |
| 3.02027 | 0.93937 | standard |
| 3.02834 | 0.481375 | standard |
| 3.8701 | 0.480651 | standard |
| 3.87813 | 0.939374 | standard |
| 3.88626 | 0.480237 | standard |
| 7.14862 | 0.151391 | standard |
| 7.14972 | 0.154095 | standard |
| 7.15773 | 0.323165 | standard |
| 7.16578 | 0.18728 | standard |
| 7.16667 | 0.185176 | standard |
| 7.23474 | 0.170427 | standard |
| 7.23618 | 0.174715 | standard |
| 7.2442 | 0.331656 | standard |
| 7.25074 | 1.00067 | standard |
| 7.50121 | 0.331046 | standard |
| 7.50231 | 0.332402 | standard |
| 7.51072 | 0.310168 | standard |
| 7.51182 | 0.308672 | standard |
| 7.69218 | 0.306014 | standard |
| 7.69361 | 0.308215 | standard |
| 7.70126 | 0.302544 | standard |
| 7.70284 | 0.300049 | standard |
| 3.01263 | 0.471705 | standard |
| 3.02027 | 0.922094 | standard |
| 3.02795 | 0.472515 | standard |
| 3.8705 | 0.471705 | standard |
| 3.87813 | 0.922094 | standard |
| 3.88581 | 0.472515 | standard |
| 7.14928 | 0.154622 | standard |
| 7.15007 | 0.156604 | standard |
| 7.15772 | 0.31534 | standard |
| 7.16533 | 0.179197 | standard |
| 7.16634 | 0.17672 | standard |
| 7.23523 | 0.166837 | standard |
| 7.23658 | 0.170929 | standard |
| 7.2442 | 0.32357 | standard |
| 7.25075 | 1.00133 | standard |
| 7.5015 | 0.32598 | standard |
| 7.50251 | 0.327194 | standard |
| 7.51052 | 0.30641 | standard |
| 7.51152 | 0.305067 | standard |
| 7.69247 | 0.300793 | standard |
| 7.69381 | 0.302952 | standard |
| 7.70106 | 0.297066 | standard |
| 7.70255 | 0.294591 | standard |
| 3.01303 | 0.459078 | standard |
| 3.02027 | 0.897321 | standard |
| 3.02755 | 0.459963 | standard |
| 3.87089 | 0.459077 | standard |
| 3.87813 | 0.897321 | standard |
| 3.88541 | 0.459964 | standard |
| 7.14961 | 0.147681 | standard |
| 7.15052 | 0.150021 | standard |
| 7.15772 | 0.309323 | standard |
| 7.16494 | 0.174932 | standard |
| 7.16584 | 0.172638 | standard |
| 7.23572 | 0.162428 | standard |
| 7.23698 | 0.166283 | standard |
| 7.24419 | 0.313975 | standard |
| 7.25076 | 1.00174 | standard |
| 7.5018 | 0.319216 | standard |
| 7.50271 | 0.320369 | standard |
| 7.51032 | 0.300997 | standard |
| 7.51123 | 0.299733 | standard |
| 7.69263 | 0.287343 | standard |
| 7.69404 | 0.289612 | standard |
| 7.70098 | 0.295747 | standard |
| 7.70223 | 0.293712 | standard |
| 3.01472 | 0.446412 | standard |
| 3.02032 | 0.876635 | standard |
| 3.02587 | 0.448533 | standard |
| 3.87253 | 0.448237 | standard |
| 3.87813 | 0.87281 | standard |
| 3.88373 | 0.448238 | standard |
| 7.15153 | 0.145125 | standard |
| 7.15226 | 0.1473 | standard |
| 7.15782 | 0.299961 | standard |
| 7.16339 | 0.165783 | standard |
| 7.16412 | 0.163661 | standard |
| 7.23754 | 0.152668 | standard |
| 7.23861 | 0.15626 | standard |
| 7.24413 | 0.299629 | standard |
| 7.25071 | 1.00001 | standard |
| 7.50283 | 0.306042 | standard |
| 7.50356 | 0.307292 | standard |
| 7.50937 | 0.292901 | standard |
| 7.5101 | 0.291571 | standard |
| 7.69382 | 0.289087 | standard |
| 7.69473 | 0.290968 | standard |
| 7.70016 | 0.290968 | standard |
| 7.70107 | 0.289086 | standard |