N-methyl-N-(4-thien-2-ylbenzyl)amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01393 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-(4-thien-2-ylbenzyl)amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.736 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.736 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.736 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.191 | 4.988 | 0 | 0 | 0 | 0 | 4.108 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.495 | 0 | 0 | 0 | 0 | 1.154 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.797 | 1.5 | 8.739 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.797 | 0 | 8.739 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.511 | 1.5 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.511 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.538 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.233 | -14.0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.233 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666318 | standard |
| 7.183 | 0.0916898 | standard |
| 7.19057 | 0.146928 | standard |
| 7.19811 | 0.0928252 | standard |
| 7.4919 | 0.143271 | standard |
| 7.50094 | 0.219706 | standard |
| 7.5036 | 0.301787 | standard |
| 7.51816 | 0.301822 | standard |
| 7.5343 | 0.138819 | standard |
| 7.5409 | 0.138698 | standard |
| 7.79004 | 0.297269 | standard |
| 7.80451 | 0.2688 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666718 | standard |
| 7.06156 | 0.054546 | standard |
| 7.18981 | 0.120831 | standard |
| 7.28224 | 0.185467 | standard |
| 7.36453 | 0.162902 | standard |
| 7.46153 | 0.337918 | standard |
| 7.48177 | 0.336884 | standard |
| 7.58443 | 0.672155 | standard |
| 7.72236 | 0.49234 | standard |
| 7.94502 | 0.119559 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.66619 | standard |
| 7.10752 | 0.0632392 | standard |
| 7.18879 | 0.127633 | standard |
| 7.25639 | 0.14277 | standard |
| 7.42309 | 0.20903 | standard |
| 7.4665 | 0.265758 | standard |
| 7.50238 | 0.270865 | standard |
| 7.56585 | 0.596023 | standard |
| 7.74117 | 0.41922 | standard |
| 7.88778 | 0.16074 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.66672 | standard |
| 7.12952 | 0.0690291 | standard |
| 7.18871 | 0.134561 | standard |
| 7.2418 | 0.127734 | standard |
| 7.45062 | 0.26222 | standard |
| 7.45866 | 0.26144 | standard |
| 7.4691 | 0.260598 | standard |
| 7.55605 | 0.540169 | standard |
| 7.75247 | 0.385959 | standard |
| 7.8618 | 0.186246 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.665565 | standard |
| 7.1368 | 0.0712611 | standard |
| 7.18884 | 0.136242 | standard |
| 7.23675 | 0.122852 | standard |
| 7.45834 | 0.289085 | standard |
| 7.55229 | 0.515435 | standard |
| 7.75654 | 0.374336 | standard |
| 7.85358 | 0.195976 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.665466 | standard |
| 7.1424 | 0.073074 | standard |
| 7.18892 | 0.13844 | standard |
| 7.2325 | 0.11927 | standard |
| 7.46368 | 0.313947 | standard |
| 7.52892 | 0.344838 | standard |
| 7.54897 | 0.490498 | standard |
| 7.75999 | 0.364035 | standard |
| 7.84718 | 0.204336 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.665954 | standard |
| 7.16723 | 0.0816663 | standard |
| 7.19002 | 0.145148 | standard |
| 7.21243 | 0.104761 | standard |
| 7.48712 | 0.378439 | standard |
| 7.51068 | 0.177982 | standard |
| 7.53089 | 0.466089 | standard |
| 7.54501 | 0.186812 | standard |
| 7.77704 | 0.323843 | standard |
| 7.82049 | 0.242604 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666314 | standard |
| 7.17521 | 0.0849414 | standard |
| 7.19039 | 0.14647 | standard |
| 7.20532 | 0.10047 | standard |
| 7.48977 | 0.218422 | standard |
| 7.49592 | 0.309681 | standard |
| 7.52512 | 0.364411 | standard |
| 7.54361 | 0.148951 | standard |
| 7.78341 | 0.310347 | standard |
| 7.81232 | 0.255608 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666093 | standard |
| 7.17916 | 0.0867457 | standard |
| 7.19045 | 0.147511 | standard |
| 7.20176 | 0.0981833 | standard |
| 7.49053 | 0.164698 | standard |
| 7.50011 | 0.376484 | standard |
| 7.52155 | 0.318353 | standard |
| 7.53213 | 0.162791 | standard |
| 7.54232 | 0.141992 | standard |
| 7.7867 | 0.303769 | standard |
| 7.80835 | 0.262524 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666634 | standard |
| 7.18143 | 0.0891039 | standard |
| 7.19058 | 0.146525 | standard |
| 7.19959 | 0.0955217 | standard |
| 7.49129 | 0.151074 | standard |
| 7.502 | 0.381966 | standard |
| 7.51954 | 0.307585 | standard |
| 7.5336 | 0.146053 | standard |
| 7.54144 | 0.13985 | standard |
| 7.78877 | 0.300171 | standard |
| 7.80608 | 0.266675 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666145 | standard |
| 7.183 | 0.09168 | standard |
| 7.19057 | 0.146914 | standard |
| 7.19811 | 0.0928163 | standard |
| 7.4919 | 0.143257 | standard |
| 7.50094 | 0.219686 | standard |
| 7.5036 | 0.301757 | standard |
| 7.51816 | 0.301792 | standard |
| 7.5343 | 0.138806 | standard |
| 7.5409 | 0.138685 | standard |
| 7.79004 | 0.297239 | standard |
| 7.80451 | 0.268773 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666507 | standard |
| 7.18409 | 0.091802 | standard |
| 7.19057 | 0.146148 | standard |
| 7.19702 | 0.0927817 | standard |
| 7.49246 | 0.138504 | standard |
| 7.49976 | 0.158294 | standard |
| 7.50476 | 0.284594 | standard |
| 7.51718 | 0.298573 | standard |
| 7.53491 | 0.137022 | standard |
| 7.53543 | 0.137117 | standard |
| 7.54047 | 0.13817 | standard |
| 7.79103 | 0.29534 | standard |
| 7.80343 | 0.27082 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666671 | standard |
| 7.18458 | 0.0918725 | standard |
| 7.19061 | 0.146706 | standard |
| 7.19663 | 0.0927871 | standard |
| 7.49269 | 0.137206 | standard |
| 7.49936 | 0.148303 | standard |
| 7.50527 | 0.282676 | standard |
| 7.51678 | 0.296746 | standard |
| 7.53541 | 0.139893 | standard |
| 7.5404 | 0.140416 | standard |
| 7.79142 | 0.294362 | standard |
| 7.80304 | 0.271825 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666163 | standard |
| 7.18488 | 0.091764 | standard |
| 7.19056 | 0.147604 | standard |
| 7.19623 | 0.0926207 | standard |
| 7.49274 | 0.139783 | standard |
| 7.49895 | 0.146927 | standard |
| 7.50556 | 0.27961 | standard |
| 7.51649 | 0.295644 | standard |
| 7.53556 | 0.139541 | standard |
| 7.54028 | 0.140118 | standard |
| 7.79181 | 0.293291 | standard |
| 7.80264 | 0.2722 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.665589 | standard |
| 7.18557 | 0.0921976 | standard |
| 7.1906 | 0.146576 | standard |
| 7.19564 | 0.0921977 | standard |
| 7.4931 | 0.135875 | standard |
| 7.49857 | 0.139793 | standard |
| 7.50625 | 0.278277 | standard |
| 7.5159 | 0.294649 | standard |
| 7.53584 | 0.141094 | standard |
| 7.54008 | 0.141504 | standard |
| 7.79241 | 0.2922 | standard |
| 7.80205 | 0.273936 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666605 | standard |
| 7.18587 | 0.0923976 | standard |
| 7.1906 | 0.144144 | standard |
| 7.19534 | 0.0923986 | standard |
| 7.49319 | 0.136952 | standard |
| 7.49812 | 0.139736 | standard |
| 7.50644 | 0.277248 | standard |
| 7.5156 | 0.294141 | standard |
| 7.53603 | 0.137679 | standard |
| 7.53997 | 0.13799 | standard |
| 7.7926 | 0.290898 | standard |
| 7.80175 | 0.274615 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666378 | standard |
| 7.18606 | 0.0923827 | standard |
| 7.19055 | 0.146599 | standard |
| 7.19515 | 0.0920459 | standard |
| 7.49331 | 0.133242 | standard |
| 7.49799 | 0.140734 | standard |
| 7.50675 | 0.279255 | standard |
| 7.51541 | 0.292066 | standard |
| 7.53628 | 0.135368 | standard |
| 7.53988 | 0.140006 | standard |
| 7.7929 | 0.292812 | standard |
| 7.80156 | 0.274238 | standard |
| 2.73565 | 1.0 | standard |
| 4.23307 | 0.666441 | standard |
| 7.18715 | 0.0923462 | standard |
| 7.1906 | 0.152756 | standard |
| 7.19406 | 0.0923461 | standard |
| 7.49369 | 0.140107 | standard |
| 7.4973 | 0.134338 | standard |
| 7.50773 | 0.282051 | standard |
| 7.51442 | 0.285193 | standard |
| 7.53663 | 0.136175 | standard |
| 7.53937 | 0.136302 | standard |
| 7.79389 | 0.287269 | standard |
| 7.80047 | 0.282722 | standard |