2-(2-Chlorophenoxy)ethylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03525 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2 | |
| Note 1 | 16,17?18,19 | |
| Note 2 | 14?15 | |
| Note 3 | 12?13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(2-Chlorophenoxy)ethylamine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|---|
| 12 | 7.352 | 9.086 | 8.174 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 7.068 | 0 | 8.334 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.486 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.159 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 3.487 | -14.0 | 4.996 | 4.996 |
| 17 | 0 | 0 | 0 | 0 | 0 | 3.487 | 4.996 | 4.996 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 4.362 | -14.0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.362 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.47903 | 0.524127 | standard |
| 3.48733 | 1.00084 | standard |
| 3.49564 | 0.524127 | standard |
| 4.35385 | 0.524127 | standard |
| 4.36216 | 1.00084 | standard |
| 4.37046 | 0.524128 | standard |
| 7.05269 | 0.203548 | standard |
| 7.06705 | 0.430982 | standard |
| 7.08155 | 0.30142 | standard |
| 7.15267 | 0.562009 | standard |
| 7.16655 | 0.418549 | standard |
| 7.33756 | 0.238649 | standard |
| 7.3516 | 0.412117 | standard |
| 7.36621 | 0.261758 | standard |
| 7.47983 | 0.537089 | standard |
| 7.49342 | 0.440957 | standard |
| 3.35697 | 0.285625 | standard |
| 3.48039 | 0.691574 | standard |
| 3.60181 | 0.497969 | standard |
| 4.24769 | 0.498044 | standard |
| 4.3691 | 0.692128 | standard |
| 4.49249 | 0.28608 | standard |
| 6.78111 | 0.0233361 | standard |
| 6.83299 | 0.0312001 | standard |
| 7.1552 | 1.0 | standard |
| 7.24812 | 0.309237 | standard |
| 7.33056 | 0.423358 | standard |
| 7.4293 | 0.430643 | standard |
| 7.45355 | 0.44467 | standard |
| 3.40108 | 0.445743 | standard |
| 3.48366 | 0.999142 | standard |
| 3.56604 | 0.635377 | standard |
| 4.28345 | 0.63544 | standard |
| 4.36582 | 1.0 | standard |
| 4.44841 | 0.445781 | standard |
| 6.88576 | 0.0516311 | standard |
| 6.9286 | 0.0383721 | standard |
| 7.00357 | 0.14617 | standard |
| 7.04593 | 0.215971 | standard |
| 7.14317 | 0.979851 | standard |
| 7.22598 | 0.420425 | standard |
| 7.33889 | 0.379679 | standard |
| 7.3695 | 0.340404 | standard |
| 7.44593 | 0.710548 | standard |
| 7.56161 | 0.139782 | standard |
| 3.42313 | 0.447079 | standard |
| 3.48521 | 0.96305 | standard |
| 3.54725 | 0.578882 | standard |
| 4.30224 | 0.578936 | standard |
| 4.36426 | 0.963584 | standard |
| 4.42631 | 0.447724 | standard |
| 6.9327 | 0.0573761 | standard |
| 6.95157 | 0.047308 | standard |
| 7.0324 | 0.210528 | standard |
| 7.04752 | 0.214276 | standard |
| 7.12992 | 1.0 | standard |
| 7.21954 | 0.244755 | standard |
| 7.24367 | 0.244887 | standard |
| 7.34344 | 0.327707 | standard |
| 7.35837 | 0.305891 | standard |
| 7.44812 | 0.724175 | standard |
| 7.55236 | 0.145242 | standard |
| 3.43046 | 0.458662 | standard |
| 3.48566 | 0.973947 | standard |
| 3.54082 | 0.575014 | standard |
| 4.30867 | 0.575034 | standard |
| 4.36384 | 0.973969 | standard |
| 4.41903 | 0.458688 | standard |
| 6.95152 | 0.0598425 | standard |
| 7.04045 | 0.244623 | standard |
| 7.12789 | 1.0 | standard |
| 7.21353 | 0.21389 | standard |
| 7.25601 | 0.20897 | standard |
| 7.34501 | 0.333234 | standard |
| 7.45342 | 0.605404 | standard |
| 7.5453 | 0.173158 | standard |
| 3.43627 | 0.475125 | standard |
| 3.48597 | 0.999419 | standard |
| 3.53568 | 0.581847 | standard |
| 4.31381 | 0.581902 | standard |
| 4.3635 | 1.0 | standard |
| 4.41317 | 0.475816 | standard |
| 6.96793 | 0.070879 | standard |
| 7.04573 | 0.281915 | standard |
| 7.12749 | 0.928666 | standard |
| 7.20873 | 0.210338 | standard |
| 7.26559 | 0.194011 | standard |
| 7.34646 | 0.346948 | standard |
| 7.42968 | 0.312681 | standard |
| 7.45918 | 0.614049 | standard |
| 7.5385 | 0.203973 | standard |
| 3.46213 | 0.498662 | standard |
| 3.48701 | 0.999496 | standard |
| 3.51185 | 0.551117 | standard |
| 4.33754 | 0.550885 | standard |
| 4.36245 | 1.00008 | standard |
| 4.38736 | 0.498571 | standard |
| 7.01954 | 0.137263 | standard |
| 7.06127 | 0.416909 | standard |
| 7.10333 | 0.4196 | standard |
| 7.14314 | 0.665443 | standard |
| 7.18409 | 0.278242 | standard |
| 7.30919 | 0.210668 | standard |
| 7.3503 | 0.441783 | standard |
| 7.39218 | 0.279567 | standard |
| 7.46916 | 0.618509 | standard |
| 7.50969 | 0.340635 | standard |
| 3.47063 | 0.514941 | standard |
| 3.48721 | 0.999519 | standard |
| 3.50379 | 0.532003 | standard |
| 4.34565 | 0.532632 | standard |
| 4.36226 | 1.00021 | standard |
| 4.37886 | 0.514817 | standard |
| 7.03649 | 0.167073 | standard |
| 7.06474 | 0.432754 | standard |
| 7.0935 | 0.359786 | standard |
| 7.14733 | 0.628829 | standard |
| 7.17502 | 0.347751 | standard |
| 7.32323 | 0.228172 | standard |
| 7.35095 | 0.44043 | standard |
| 7.37969 | 0.275135 | standard |
| 7.47409 | 0.580877 | standard |
| 7.50124 | 0.391026 | standard |
| 3.47483 | 0.51763 | standard |
| 3.48728 | 0.999999 | standard |
| 3.49974 | 0.529435 | standard |
| 4.34975 | 0.529436 | standard |
| 4.36221 | 1.0 | standard |
| 4.37466 | 0.517631 | standard |
| 7.04466 | 0.184397 | standard |
| 7.06603 | 0.430834 | standard |
| 7.08774 | 0.329785 | standard |
| 7.1499 | 0.597103 | standard |
| 7.17071 | 0.38413 | standard |
| 7.33037 | 0.233772 | standard |
| 7.35131 | 0.431635 | standard |
| 7.37305 | 0.268569 | standard |
| 7.47686 | 0.559027 | standard |
| 7.49728 | 0.416249 | standard |
| 3.47735 | 0.523565 | standard |
| 3.48733 | 1.00058 | standard |
| 3.49722 | 0.524284 | standard |
| 4.35217 | 0.523518 | standard |
| 4.36216 | 1.00022 | standard |
| 4.37214 | 0.523519 | standard |
| 7.04952 | 0.195423 | standard |
| 7.0667 | 0.432666 | standard |
| 7.08412 | 0.312117 | standard |
| 7.15153 | 0.575407 | standard |
| 7.16818 | 0.403889 | standard |
| 7.33468 | 0.236848 | standard |
| 7.3515 | 0.422202 | standard |
| 7.36894 | 0.263891 | standard |
| 7.4786 | 0.545563 | standard |
| 7.49495 | 0.430744 | standard |
| 3.47903 | 0.524005 | standard |
| 3.48733 | 1.00084 | standard |
| 3.49564 | 0.524004 | standard |
| 4.35385 | 0.524005 | standard |
| 4.36216 | 1.00084 | standard |
| 4.37046 | 0.524005 | standard |
| 7.05269 | 0.203407 | standard |
| 7.06705 | 0.431044 | standard |
| 7.08155 | 0.301338 | standard |
| 7.15267 | 0.56198 | standard |
| 7.16655 | 0.418551 | standard |
| 7.33756 | 0.23861 | standard |
| 7.3516 | 0.412153 | standard |
| 7.36621 | 0.261512 | standard |
| 7.47983 | 0.537034 | standard |
| 7.49342 | 0.441247 | standard |
| 3.48022 | 0.522727 | standard |
| 3.48733 | 0.998581 | standard |
| 3.49445 | 0.522727 | standard |
| 4.35504 | 0.523259 | standard |
| 4.36211 | 1.0 | standard |
| 4.36923 | 0.523339 | standard |
| 7.05492 | 0.209019 | standard |
| 7.06724 | 0.430833 | standard |
| 7.07971 | 0.292827 | standard |
| 7.15356 | 0.550153 | standard |
| 7.16546 | 0.427165 | standard |
| 7.33964 | 0.239059 | standard |
| 7.35176 | 0.418335 | standard |
| 7.36423 | 0.258822 | standard |
| 7.48073 | 0.529145 | standard |
| 7.49238 | 0.446582 | standard |
| 3.48071 | 0.523071 | standard |
| 3.48733 | 0.998921 | standard |
| 3.49396 | 0.523071 | standard |
| 4.35548 | 0.523702 | standard |
| 4.36211 | 1.0 | standard |
| 4.36878 | 0.522496 | standard |
| 7.05582 | 0.211466 | standard |
| 7.06732 | 0.429932 | standard |
| 7.07897 | 0.289132 | standard |
| 7.15391 | 0.546639 | standard |
| 7.16501 | 0.431823 | standard |
| 7.34048 | 0.240062 | standard |
| 7.35174 | 0.410187 | standard |
| 7.36338 | 0.258179 | standard |
| 7.48107 | 0.525799 | standard |
| 7.49193 | 0.450265 | standard |
| 3.48111 | 0.52275 | standard |
| 3.48733 | 0.998473 | standard |
| 3.49356 | 0.52275 | standard |
| 4.35588 | 0.523509 | standard |
| 4.36211 | 1.0 | standard |
| 4.36834 | 0.523509 | standard |
| 7.05661 | 0.214722 | standard |
| 7.0674 | 0.429282 | standard |
| 7.07832 | 0.285923 | standard |
| 7.15421 | 0.543025 | standard |
| 7.16462 | 0.435045 | standard |
| 7.34117 | 0.239674 | standard |
| 7.35178 | 0.412058 | standard |
| 7.36269 | 0.25874 | standard |
| 7.4814 | 0.523812 | standard |
| 7.49158 | 0.451648 | standard |
| 3.4818 | 0.522542 | standard |
| 3.48733 | 0.99806 | standard |
| 3.49287 | 0.522542 | standard |
| 4.35657 | 0.523506 | standard |
| 4.36211 | 1.0 | standard |
| 4.36764 | 0.523506 | standard |
| 7.0579 | 0.217954 | standard |
| 7.06746 | 0.430412 | standard |
| 7.07718 | 0.280759 | standard |
| 7.1547 | 0.536674 | standard |
| 7.16397 | 0.439933 | standard |
| 7.34241 | 0.239517 | standard |
| 7.35185 | 0.409195 | standard |
| 7.3615 | 0.257515 | standard |
| 7.48192 | 0.520102 | standard |
| 7.49099 | 0.455511 | standard |
| 3.48209 | 0.522479 | standard |
| 3.48733 | 0.997836 | standard |
| 3.49257 | 0.52248 | standard |
| 4.35687 | 0.523554 | standard |
| 4.36211 | 1.0 | standard |
| 4.36735 | 0.523554 | standard |
| 7.05839 | 0.220011 | standard |
| 7.06753 | 0.437869 | standard |
| 7.07674 | 0.279263 | standard |
| 7.1549 | 0.534211 | standard |
| 7.16372 | 0.442969 | standard |
| 7.34291 | 0.239862 | standard |
| 7.35183 | 0.40868 | standard |
| 7.361 | 0.25741 | standard |
| 7.48212 | 0.518607 | standard |
| 7.49074 | 0.458066 | standard |
| 3.48234 | 0.52325 | standard |
| 3.48733 | 0.997227 | standard |
| 3.49233 | 0.52325 | standard |
| 4.35717 | 0.524007 | standard |
| 4.36211 | 1.0 | standard |
| 4.3671 | 0.522084 | standard |
| 7.05889 | 0.22131 | standard |
| 7.06753 | 0.433664 | standard |
| 7.07624 | 0.277783 | standard |
| 7.1551 | 0.531873 | standard |
| 7.16343 | 0.445489 | standard |
| 7.34336 | 0.24034 | standard |
| 7.35188 | 0.409316 | standard |
| 7.36061 | 0.256377 | standard |
| 7.48231 | 0.516939 | standard |
| 7.49054 | 0.459628 | standard |
| 3.48353 | 0.522814 | standard |
| 3.48738 | 1.0 | standard |
| 3.49114 | 0.524707 | standard |
| 4.35825 | 0.522692 | standard |
| 4.36211 | 0.999063 | standard |
| 4.36596 | 0.522692 | standard |
| 7.06097 | 0.230068 | standard |
| 7.06767 | 0.424159 | standard |
| 7.07436 | 0.266788 | standard |
| 7.15599 | 0.521195 | standard |
| 7.16243 | 0.454985 | standard |
| 7.34534 | 0.238307 | standard |
| 7.35198 | 0.406563 | standard |
| 7.35862 | 0.257765 | standard |
| 7.48321 | 0.510012 | standard |
| 7.48955 | 0.466313 | standard |