2-Chlorophenethyl alcohol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01997 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2 | |
| Note 1 | 12,14?11,13 | |
| Note 2 | 15,16?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Chlorophenethyl alcohol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|
| 11 | 7.266 | 7.432 | 7.817 | 1.486 | 0 | 0 | 0 | 0 |
| 12 | 0 | 7.299 | 1.355 | 7.844 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.361 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.451 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 3.01 | -14.0 | 7.165 | 7.165 |
| 16 | 0 | 0 | 0 | 0 | 0 | 3.01 | 7.165 | 7.165 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 3.847 | -14.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.847 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.99811 | 0.508096 | standard |
| 3.01 | 0.99912 | standard |
| 3.02199 | 0.514726 | standard |
| 3.83494 | 0.514801 | standard |
| 3.84691 | 1.00022 | standard |
| 3.85883 | 0.508016 | standard |
| 7.25093 | 0.100128 | standard |
| 7.25322 | 0.10818 | standard |
| 7.26331 | 0.2923 | standard |
| 7.26561 | 0.298016 | standard |
| 7.27571 | 0.270362 | standard |
| 7.27816 | 0.263953 | standard |
| 7.28613 | 0.220488 | standard |
| 7.28842 | 0.243701 | standard |
| 7.29876 | 0.312331 | standard |
| 7.30099 | 0.323645 | standard |
| 7.31122 | 0.142407 | standard |
| 7.31318 | 0.131287 | standard |
| 7.3544 | 0.377994 | standard |
| 7.35654 | 0.361651 | standard |
| 7.36694 | 0.293897 | standard |
| 7.36915 | 0.284715 | standard |
| 7.44356 | 0.345112 | standard |
| 7.44592 | 0.342046 | standard |
| 7.45624 | 0.293787 | standard |
| 7.45867 | 0.291739 | standard |
| 2.79898 | 0.0973251 | standard |
| 2.83429 | 0.107395 | standard |
| 3.00521 | 0.316129 | standard |
| 3.16977 | 0.266828 | standard |
| 3.68719 | 0.266845 | standard |
| 3.85172 | 0.316158 | standard |
| 4.02261 | 0.107438 | standard |
| 4.05795 | 0.0973701 | standard |
| 7.10139 | 0.0416323 | standard |
| 7.3328 | 1.0 | standard |
| 2.88718 | 0.187335 | standard |
| 3.00487 | 0.482068 | standard |
| 3.11996 | 0.35002 | standard |
| 3.73698 | 0.350033 | standard |
| 3.85207 | 0.482085 | standard |
| 3.96974 | 0.187358 | standard |
| 7.17075 | 0.083651 | standard |
| 7.32842 | 1.0 | standard |
| 7.49329 | 0.144028 | standard |
| 7.53533 | 0.0637821 | standard |
| 2.91678 | 0.272848 | standard |
| 3.006 | 0.65071 | standard |
| 3.09435 | 0.4268 | standard |
| 3.76259 | 0.42681 | standard |
| 3.85094 | 0.650721 | standard |
| 3.94015 | 0.272863 | standard |
| 7.20398 | 0.134483 | standard |
| 7.26749 | 0.406534 | standard |
| 7.32378 | 1.0 | standard |
| 7.40701 | 0.340927 | standard |
| 7.47445 | 0.184581 | standard |
| 7.51688 | 0.0879755 | standard |
| 2.92738 | 0.323882 | standard |
| 3.00667 | 0.754858 | standard |
| 3.08555 | 0.477235 | standard |
| 3.77139 | 0.477245 | standard |
| 3.85026 | 0.754869 | standard |
| 3.92955 | 0.323896 | standard |
| 7.21469 | 0.166103 | standard |
| 7.26945 | 0.473566 | standard |
| 7.28558 | 0.421977 | standard |
| 7.32333 | 1.0 | standard |
| 7.35869 | 0.415858 | standard |
| 7.41299 | 0.370903 | standard |
| 7.46925 | 0.198833 | standard |
| 7.51069 | 0.108724 | standard |
| 2.93581 | 0.394627 | standard |
| 3.00722 | 0.901794 | standard |
| 3.0784 | 0.555998 | standard |
| 3.77854 | 0.556007 | standard |
| 3.84971 | 0.901805 | standard |
| 3.92112 | 0.39464 | standard |
| 7.17905 | 0.0461092 | standard |
| 7.22317 | 0.210203 | standard |
| 7.27122 | 0.567087 | standard |
| 7.32208 | 1.00001 | standard |
| 7.35635 | 0.41802 | standard |
| 7.37343 | 0.394121 | standard |
| 7.41766 | 0.45411 | standard |
| 7.4649 | 0.220516 | standard |
| 7.50504 | 0.140685 | standard |
| 2.97359 | 0.473332 | standard |
| 3.00934 | 1.00001 | standard |
| 3.04513 | 0.554956 | standard |
| 3.8118 | 0.554961 | standard |
| 3.8476 | 1.00003 | standard |
| 3.8833 | 0.474821 | standard |
| 7.21515 | 0.0435456 | standard |
| 7.22394 | 0.0632451 | standard |
| 7.25131 | 0.22389 | standard |
| 7.26092 | 0.364993 | standard |
| 7.2791 | 0.613656 | standard |
| 7.29572 | 0.558711 | standard |
| 7.30929 | 0.455822 | standard |
| 7.34261 | 0.508252 | standard |
| 7.35525 | 0.271091 | standard |
| 7.37159 | 0.189445 | standard |
| 7.38856 | 0.195282 | standard |
| 7.40968 | 0.0764299 | standard |
| 7.43058 | 0.37903 | standard |
| 7.44005 | 0.275659 | standard |
| 7.46413 | 0.210355 | standard |
| 7.47639 | 0.222381 | standard |
| 2.98592 | 0.484671 | standard |
| 3.00978 | 1.00001 | standard |
| 3.03364 | 0.538526 | standard |
| 3.8233 | 0.538532 | standard |
| 3.84716 | 1.00005 | standard |
| 3.87097 | 0.486276 | standard |
| 7.23364 | 0.0615241 | standard |
| 7.23891 | 0.078017 | standard |
| 7.25783 | 0.232538 | standard |
| 7.26332 | 0.277628 | standard |
| 7.28118 | 0.513719 | standard |
| 7.28693 | 0.414574 | standard |
| 7.29869 | 0.317644 | standard |
| 7.30482 | 0.344888 | standard |
| 7.3233 | 0.14386 | standard |
| 7.32904 | 0.123311 | standard |
| 7.34803 | 0.404571 | standard |
| 7.35499 | 0.314335 | standard |
| 7.37116 | 0.224869 | standard |
| 7.37829 | 0.223276 | standard |
| 7.39627 | 0.0240014 | standard |
| 7.41791 | 0.0316486 | standard |
| 7.43674 | 0.357221 | standard |
| 7.44298 | 0.306295 | standard |
| 7.46058 | 0.251973 | standard |
| 7.46724 | 0.253133 | standard |
| 2.99206 | 0.493739 | standard |
| 3.0099 | 0.999999 | standard |
| 3.02784 | 0.531772 | standard |
| 3.82909 | 0.531773 | standard |
| 3.84703 | 1.0 | standard |
| 3.86487 | 0.49374 | standard |
| 7.24249 | 0.0774751 | standard |
| 7.24619 | 0.0897115 | standard |
| 7.26066 | 0.255902 | standard |
| 7.26462 | 0.282402 | standard |
| 7.27909 | 0.456331 | standard |
| 7.28379 | 0.488889 | standard |
| 7.29879 | 0.304258 | standard |
| 7.30286 | 0.321108 | standard |
| 7.31732 | 0.137806 | standard |
| 7.32095 | 0.113628 | standard |
| 7.33012 | 0.0306004 | standard |
| 7.3511 | 0.386149 | standard |
| 7.3554 | 0.34178 | standard |
| 7.36923 | 0.260554 | standard |
| 7.37356 | 0.250889 | standard |
| 7.42022 | 0.01594 | standard |
| 7.44006 | 0.346927 | standard |
| 7.44428 | 0.327521 | standard |
| 7.45856 | 0.276902 | standard |
| 7.46284 | 0.272724 | standard |
| 2.99568 | 0.502345 | standard |
| 3.01 | 1.0 | standard |
| 3.02432 | 0.518497 | standard |
| 3.83262 | 0.518497 | standard |
| 3.84693 | 1.0 | standard |
| 3.86125 | 0.502346 | standard |
| 7.24763 | 0.0902912 | standard |
| 7.25044 | 0.0998381 | standard |
| 7.26228 | 0.276609 | standard |
| 7.26528 | 0.289293 | standard |
| 7.27694 | 0.298109 | standard |
| 7.28056 | 0.329207 | standard |
| 7.28271 | 0.291852 | standard |
| 7.28679 | 0.272206 | standard |
| 7.29879 | 0.308116 | standard |
| 7.30164 | 0.322038 | standard |
| 7.31369 | 0.138056 | standard |
| 7.31632 | 0.123187 | standard |
| 7.33128 | 0.0148066 | standard |
| 7.35305 | 0.37782 | standard |
| 7.35604 | 0.35209 | standard |
| 7.36795 | 0.28092 | standard |
| 7.37087 | 0.270725 | standard |
| 7.44214 | 0.34487 | standard |
| 7.44519 | 0.33708 | standard |
| 7.45725 | 0.28745 | standard |
| 7.46033 | 0.284408 | standard |
| 2.99811 | 0.50825 | standard |
| 3.01 | 0.99912 | standard |
| 3.02199 | 0.514883 | standard |
| 3.83494 | 0.514959 | standard |
| 3.84691 | 1.00022 | standard |
| 3.85883 | 0.508171 | standard |
| 7.25093 | 0.10026 | standard |
| 7.25322 | 0.108434 | standard |
| 7.26331 | 0.292607 | standard |
| 7.26561 | 0.298372 | standard |
| 7.27571 | 0.270659 | standard |
| 7.27816 | 0.26412 | standard |
| 7.28613 | 0.220573 | standard |
| 7.28842 | 0.243792 | standard |
| 7.29876 | 0.312507 | standard |
| 7.30099 | 0.324007 | standard |
| 7.31122 | 0.142599 | standard |
| 7.31318 | 0.131393 | standard |
| 7.3544 | 0.378095 | standard |
| 7.35654 | 0.361881 | standard |
| 7.36694 | 0.294254 | standard |
| 7.36915 | 0.28501 | standard |
| 7.44356 | 0.345533 | standard |
| 7.44592 | 0.342406 | standard |
| 7.45624 | 0.294372 | standard |
| 7.45867 | 0.292103 | standard |
| 2.99984 | 0.512514 | standard |
| 3.01005 | 1.00116 | standard |
| 3.02026 | 0.512513 | standard |
| 3.83668 | 0.512513 | standard |
| 3.84688 | 1.00116 | standard |
| 3.85709 | 0.512514 | standard |
| 7.25328 | 0.109329 | standard |
| 7.2551 | 0.116121 | standard |
| 7.26397 | 0.30131 | standard |
| 7.26581 | 0.305018 | standard |
| 7.27458 | 0.251544 | standard |
| 7.2767 | 0.243462 | standard |
| 7.28792 | 0.210042 | standard |
| 7.28972 | 0.229845 | standard |
| 7.29879 | 0.32124 | standard |
| 7.30048 | 0.329565 | standard |
| 7.30942 | 0.145415 | standard |
| 7.31107 | 0.136194 | standard |
| 7.35532 | 0.370028 | standard |
| 7.35713 | 0.358916 | standard |
| 7.36624 | 0.303198 | standard |
| 7.36797 | 0.29496 | standard |
| 7.44453 | 0.343774 | standard |
| 7.44649 | 0.342594 | standard |
| 7.45559 | 0.303401 | standard |
| 7.45749 | 0.301395 | standard |
| 3.00054 | 0.512714 | standard |
| 3.01005 | 1.00133 | standard |
| 3.01956 | 0.512713 | standard |
| 3.83737 | 0.512713 | standard |
| 3.84688 | 1.00133 | standard |
| 3.8564 | 0.512715 | standard |
| 7.25427 | 0.113533 | standard |
| 7.25589 | 0.119612 | standard |
| 7.26422 | 0.307461 | standard |
| 7.26588 | 0.310539 | standard |
| 7.2742 | 0.249078 | standard |
| 7.27598 | 0.241282 | standard |
| 7.28862 | 0.208213 | standard |
| 7.29021 | 0.225953 | standard |
| 7.29879 | 0.324725 | standard |
| 7.30027 | 0.332314 | standard |
| 7.30874 | 0.147828 | standard |
| 7.31018 | 0.139778 | standard |
| 7.35572 | 0.369809 | standard |
| 7.35733 | 0.360346 | standard |
| 7.36594 | 0.307327 | standard |
| 7.36748 | 0.300115 | standard |
| 7.44504 | 0.347692 | standard |
| 7.44674 | 0.347767 | standard |
| 7.45529 | 0.306641 | standard |
| 7.45699 | 0.305037 | standard |
| 3.00113 | 0.512707 | standard |
| 3.01005 | 1.00151 | standard |
| 3.01897 | 0.512706 | standard |
| 3.83792 | 0.513272 | standard |
| 3.84688 | 1.00141 | standard |
| 3.8558 | 0.512694 | standard |
| 7.25503 | 0.115552 | standard |
| 7.2566 | 0.121837 | standard |
| 7.26441 | 0.311723 | standard |
| 7.26591 | 0.311604 | standard |
| 7.27381 | 0.24575 | standard |
| 7.27538 | 0.238587 | standard |
| 7.28917 | 0.203729 | standard |
| 7.29073 | 0.220509 | standard |
| 7.29878 | 0.325313 | standard |
| 7.30013 | 0.329386 | standard |
| 7.30816 | 0.150792 | standard |
| 7.30937 | 0.143977 | standard |
| 7.35607 | 0.371966 | standard |
| 7.35748 | 0.364107 | standard |
| 7.36562 | 0.307004 | standard |
| 7.36711 | 0.300293 | standard |
| 7.44532 | 0.344089 | standard |
| 7.44696 | 0.344321 | standard |
| 7.45497 | 0.306099 | standard |
| 7.45662 | 0.304462 | standard |
| 3.00212 | 0.512926 | standard |
| 3.01005 | 1.0019 | standard |
| 3.01803 | 0.51369 | standard |
| 3.83891 | 0.51369 | standard |
| 3.84688 | 1.0019 | standard |
| 3.85481 | 0.512926 | standard |
| 7.25641 | 0.123097 | standard |
| 7.25769 | 0.128213 | standard |
| 7.26477 | 0.31775 | standard |
| 7.26598 | 0.32069 | standard |
| 7.27309 | 0.235354 | standard |
| 7.27452 | 0.228813 | standard |
| 7.29025 | 0.202787 | standard |
| 7.29151 | 0.214368 | standard |
| 7.29875 | 0.324968 | standard |
| 7.29994 | 0.328432 | standard |
| 7.30701 | 0.150699 | standard |
| 7.30828 | 0.143407 | standard |
| 7.35666 | 0.369386 | standard |
| 7.35784 | 0.364279 | standard |
| 7.36517 | 0.312187 | standard |
| 7.36644 | 0.306555 | standard |
| 7.4459 | 0.343755 | standard |
| 7.44732 | 0.344913 | standard |
| 7.45451 | 0.310471 | standard |
| 7.45594 | 0.308339 | standard |
| 3.00252 | 0.511886 | standard |
| 3.01005 | 1.00007 | standard |
| 3.01758 | 0.511886 | standard |
| 3.8393 | 0.512858 | standard |
| 3.84686 | 1.00052 | standard |
| 3.85442 | 0.511749 | standard |
| 7.25687 | 0.122466 | standard |
| 7.25821 | 0.127918 | standard |
| 7.26485 | 0.316565 | standard |
| 7.26601 | 0.316191 | standard |
| 7.27281 | 0.236245 | standard |
| 7.274 | 0.230546 | standard |
| 7.2908 | 0.207131 | standard |
| 7.29178 | 0.216538 | standard |
| 7.29875 | 0.326187 | standard |
| 7.29983 | 0.328722 | standard |
| 7.30665 | 0.154986 | standard |
| 7.30763 | 0.149124 | standard |
| 7.35684 | 0.363911 | standard |
| 7.35802 | 0.360086 | standard |
| 7.36496 | 0.313363 | standard |
| 7.36615 | 0.30824 | standard |
| 7.44619 | 0.342774 | standard |
| 7.44753 | 0.344185 | standard |
| 7.45437 | 0.314383 | standard |
| 7.45564 | 0.312856 | standard |
| 3.00291 | 0.510452 | standard |
| 3.0101 | 1.0 | standard |
| 3.01723 | 0.511935 | standard |
| 3.8397 | 0.511935 | standard |
| 3.84684 | 1.0 | standard |
| 3.85402 | 0.510452 | standard |
| 7.25736 | 0.124646 | standard |
| 7.25861 | 0.129853 | standard |
| 7.26492 | 0.313283 | standard |
| 7.26612 | 0.315907 | standard |
| 7.27248 | 0.228241 | standard |
| 7.27374 | 0.22231 | standard |
| 7.29113 | 0.200377 | standard |
| 7.29221 | 0.210093 | standard |
| 7.29875 | 0.328199 | standard |
| 7.29978 | 0.329749 | standard |
| 7.30622 | 0.152779 | standard |
| 7.30731 | 0.146608 | standard |
| 7.35718 | 0.371427 | standard |
| 7.35809 | 0.369648 | standard |
| 7.36483 | 0.318915 | standard |
| 7.36583 | 0.315106 | standard |
| 7.44638 | 0.342278 | standard |
| 7.44763 | 0.343729 | standard |
| 7.45422 | 0.316283 | standard |
| 7.45539 | 0.313845 | standard |
| 3.0046 | 0.509811 | standard |
| 3.0101 | 1.0 | standard |
| 3.0156 | 0.509811 | standard |
| 3.84133 | 0.509811 | standard |
| 3.84684 | 1.0 | standard |
| 3.85234 | 0.509811 | standard |
| 7.2595 | 0.135013 | standard |
| 7.26041 | 0.139355 | standard |
| 7.26537 | 0.329238 | standard |
| 7.26609 | 0.32643 | standard |
| 7.27117 | 0.215404 | standard |
| 7.27209 | 0.210965 | standard |
| 7.29288 | 0.19998 | standard |
| 7.29361 | 0.20504 | standard |
| 7.29875 | 0.338819 | standard |
| 7.29943 | 0.33865 | standard |
| 7.30452 | 0.15883 | standard |
| 7.30525 | 0.154436 | standard |
| 7.35812 | 0.363333 | standard |
| 7.35885 | 0.365061 | standard |
| 7.36405 | 0.325677 | standard |
| 7.36478 | 0.322269 | standard |
| 7.44744 | 0.341024 | standard |
| 7.44836 | 0.343045 | standard |
| 7.45338 | 0.321104 | standard |
| 7.4543 | 0.318019 | standard |