(S)-1-(4-Chlorophenyl)ethylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.10687 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1 | |
| Note 1 | 18 missing? | |
| Note 2 | 14,15?16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (S)-1-(4-Chlorophenyl)ethylamine | 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 | 1.63 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 6.92 |
| 12 | 0 | 1.63 | -14.0 | 0 | 0 | 0 | 0 | 6.92 |
| 13 | 0 | 0 | 1.63 | 0 | 0 | 0 | 0 | 6.92 |
| 14 | 0 | 0 | 0 | 7.443 | 1.5 | 8.391 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.443 | 0 | 8.391 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.499 | 1.5 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.499 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.278 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.62455 | 1.00014 | standard |
| 1.63604 | 1.00017 | standard |
| 3.26116 | 0.088208 | standard |
| 3.27268 | 0.252044 | standard |
| 3.28421 | 0.251424 | standard |
| 3.29574 | 0.088208 | standard |
| 7.43533 | 0.426385 | standard |
| 7.44927 | 0.682357 | standard |
| 7.49313 | 0.683247 | standard |
| 7.50708 | 0.426046 | standard |
| 1.54034 | 0.330671 | standard |
| 1.71168 | 0.41697 | standard |
| 3.0342 | 0.046998 | standard |
| 3.1995 | 0.0893451 | standard |
| 3.37277 | 0.0754503 | standard |
| 3.54992 | 0.0262711 | standard |
| 7.4712 | 1.0 | standard |
| 1.5709 | 0.385742 | standard |
| 1.68575 | 0.44327 | standard |
| 3.11201 | 0.0456914 | standard |
| 3.22565 | 0.101268 | standard |
| 3.34076 | 0.0920281 | standard |
| 3.45683 | 0.031078 | standard |
| 7.32644 | 0.0293141 | standard |
| 7.47117 | 1.0 | standard |
| 7.61597 | 0.0293521 | standard |
| 1.58603 | 0.468015 | standard |
| 1.6723 | 0.515245 | standard |
| 3.15234 | 0.050739 | standard |
| 3.23832 | 0.122254 | standard |
| 3.32463 | 0.114184 | standard |
| 3.41126 | 0.0391255 | standard |
| 7.35868 | 0.0448784 | standard |
| 7.38228 | 0.0379621 | standard |
| 7.47118 | 1.0 | standard |
| 7.56012 | 0.0379711 | standard |
| 7.58373 | 0.0448592 | standard |
| 1.59108 | 0.529886 | standard |
| 1.66777 | 0.573668 | standard |
| 3.16602 | 0.05494 | standard |
| 3.24251 | 0.13722 | standard |
| 3.31931 | 0.130708 | standard |
| 3.39621 | 0.0443312 | standard |
| 7.36929 | 0.0574265 | standard |
| 7.38625 | 0.0454651 | standard |
| 7.47125 | 1.0 | standard |
| 7.55665 | 0.0453981 | standard |
| 7.57302 | 0.0570245 | standard |
| 1.59506 | 0.610549 | standard |
| 1.66413 | 0.653204 | standard |
| 3.17702 | 0.061976 | standard |
| 3.24591 | 0.156659 | standard |
| 3.31497 | 0.152115 | standard |
| 3.38422 | 0.0512691 | standard |
| 7.37785 | 0.0733792 | standard |
| 7.4675 | 0.999991 | standard |
| 7.47491 | 1.0 | standard |
| 7.56457 | 0.0733373 | standard |
| 1.61285 | 0.986794 | standard |
| 1.64739 | 1.0 | standard |
| 3.22717 | 0.0884376 | standard |
| 3.2617 | 0.24557 | standard |
| 3.29621 | 0.251285 | standard |
| 3.33082 | 0.0872295 | standard |
| 7.41487 | 0.233958 | standard |
| 7.45757 | 0.930296 | standard |
| 7.48473 | 0.9307 | standard |
| 7.52746 | 0.233226 | standard |
| 1.6187 | 0.998198 | standard |
| 1.64174 | 1.00002 | standard |
| 3.24411 | 0.088161 | standard |
| 3.26716 | 0.249788 | standard |
| 3.29016 | 0.251597 | standard |
| 3.31318 | 0.0882061 | standard |
| 7.42581 | 0.315753 | standard |
| 7.45395 | 0.809916 | standard |
| 7.48846 | 0.809894 | standard |
| 7.5166 | 0.315476 | standard |
| 1.6216 | 0.999983 | standard |
| 1.63894 | 1.00001 | standard |
| 3.25263 | 0.0882582 | standard |
| 3.26987 | 0.251536 | standard |
| 3.28722 | 0.251548 | standard |
| 3.30446 | 0.0882591 | standard |
| 7.43077 | 0.367669 | standard |
| 7.45178 | 0.747458 | standard |
| 7.49062 | 0.747297 | standard |
| 7.51157 | 0.366882 | standard |
| 1.62336 | 0.999384 | standard |
| 1.63718 | 1.00009 | standard |
| 3.25779 | 0.0882062 | standard |
| 3.27159 | 0.251675 | standard |
| 3.2854 | 0.25171 | standard |
| 3.29921 | 0.0882131 | standard |
| 7.43355 | 0.401499 | standard |
| 7.45029 | 0.706982 | standard |
| 7.49204 | 0.707218 | standard |
| 7.50885 | 0.40074 | standard |
| 1.62455 | 1.00014 | standard |
| 1.63604 | 1.00029 | standard |
| 3.26116 | 0.088208 | standard |
| 3.27268 | 0.25156 | standard |
| 3.28421 | 0.251527 | standard |
| 3.29574 | 0.0882181 | standard |
| 7.43533 | 0.426426 | standard |
| 7.44927 | 0.6839 | standard |
| 7.49313 | 0.683888 | standard |
| 7.50708 | 0.426274 | standard |
| 1.62536 | 1.00001 | standard |
| 1.63525 | 0.999939 | standard |
| 3.26363 | 0.0882492 | standard |
| 3.27347 | 0.251449 | standard |
| 3.28339 | 0.251977 | standard |
| 3.29326 | 0.0882211 | standard |
| 7.43654 | 0.445355 | standard |
| 7.44848 | 0.664977 | standard |
| 7.49392 | 0.664762 | standard |
| 7.5058 | 0.443869 | standard |
| 1.62568 | 0.999664 | standard |
| 1.6349 | 1.00023 | standard |
| 3.26462 | 0.0881989 | standard |
| 3.27387 | 0.251155 | standard |
| 3.28309 | 0.251647 | standard |
| 3.29227 | 0.0882863 | standard |
| 7.43703 | 0.452324 | standard |
| 7.44815 | 0.659215 | standard |
| 7.49422 | 0.657028 | standard |
| 7.50537 | 0.452485 | standard |
| 1.62596 | 1.00001 | standard |
| 1.6346 | 0.998621 | standard |
| 3.26552 | 0.0881822 | standard |
| 3.27414 | 0.251936 | standard |
| 3.28279 | 0.251797 | standard |
| 3.29138 | 0.0882294 | standard |
| 7.4375 | 0.458088 | standard |
| 7.44789 | 0.653764 | standard |
| 7.49452 | 0.652551 | standard |
| 7.50491 | 0.458541 | standard |
| 1.62645 | 1.00001 | standard |
| 1.63416 | 0.998618 | standard |
| 3.2669 | 0.0881832 | standard |
| 3.27457 | 0.25158 | standard |
| 3.2823 | 0.251639 | standard |
| 3.28999 | 0.0881361 | standard |
| 7.43812 | 0.468394 | standard |
| 7.4474 | 0.639791 | standard |
| 7.49494 | 0.642825 | standard |
| 7.50422 | 0.469139 | standard |
| 1.62665 | 1.00001 | standard |
| 1.63396 | 0.999097 | standard |
| 3.2675 | 0.0881458 | standard |
| 3.27483 | 0.252195 | standard |
| 3.28207 | 0.25211 | standard |
| 3.2894 | 0.0881448 | standard |
| 7.43841 | 0.473958 | standard |
| 7.4472 | 0.636355 | standard |
| 7.49521 | 0.636369 | standard |
| 7.504 | 0.470429 | standard |
| 1.62685 | 1.00001 | standard |
| 1.63379 | 1.00001 | standard |
| 3.26809 | 0.0882254 | standard |
| 3.27496 | 0.251575 | standard |
| 3.2819 | 0.25156 | standard |
| 3.2888 | 0.0881722 | standard |
| 7.43871 | 0.478822 | standard |
| 7.447 | 0.633583 | standard |
| 7.49533 | 0.632743 | standard |
| 7.5037 | 0.475527 | standard |
| 1.62764 | 0.999388 | standard |
| 1.63299 | 1.00001 | standard |
| 3.27047 | 0.0882355 | standard |
| 3.27575 | 0.250966 | standard |
| 3.28107 | 0.252008 | standard |
| 3.28642 | 0.0880979 | standard |
| 7.43979 | 0.492553 | standard |
| 7.44618 | 0.616051 | standard |
| 7.49622 | 0.613601 | standard |
| 7.50262 | 0.493872 | standard |