1-[(Phenylthio)acetyl]piperidine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01223 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-[(Phenylthio)acetyl]piperidine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 7.362 | 0 | 0 | 7.243 | 7.243 | 0 | 0 | 0 | 0 | 1.508 | 1.508 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 1.592 | -14.0 | 0 | 0 | 6.315 | 6.315 | 6.315 | 6.315 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 1.592 | 0 | 0 | 6.315 | 6.315 | 6.315 | 6.315 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.397 | 1.5 | 0 | 0 | 0 | 0 | 8.13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 7.397 | 0 | 0 | 0 | 0 | 0 | 8.13 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 1.48 | -14.0 | 0 | 0 | 0 | 0 | 6.315 | 6.315 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 1.48 | 0 | 0 | 0 | 0 | 6.315 | 6.315 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.48 | -14.0 | 0 | 0 | 0 | 0 | 6.315 | 6.315 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.48 | 0 | 0 | 0 | 0 | 6.315 | 6.315 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.505 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.505 | 0 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.43 | -14.0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.43 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.407 | -14.0 | 0 | 0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.407 | 0 | 0 |
| 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.856 | -14.0 |
| 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.856 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.46971 | 0.233922 | standard |
| 1.47975 | 0.347825 | standard |
| 1.48985 | 0.270417 | standard |
| 1.58244 | 0.143081 | standard |
| 1.59247 | 0.170423 | standard |
| 1.60241 | 0.107511 | standard |
| 3.39712 | 0.138023 | standard |
| 3.40706 | 0.240918 | standard |
| 3.41833 | 0.241038 | standard |
| 3.42964 | 0.240788 | standard |
| 3.43959 | 0.138184 | standard |
| 3.85636 | 1.0 | standard |
| 7.34853 | 0.0455817 | standard |
| 7.3508 | 0.037509 | standard |
| 7.36028 | 0.152254 | standard |
| 7.36472 | 0.0703969 | standard |
| 7.37192 | 0.158118 | standard |
| 7.38511 | 0.256257 | standard |
| 7.3981 | 0.350812 | standard |
| 7.40928 | 0.136755 | standard |
| 7.49987 | 0.352808 | standard |
| 7.51187 | 0.262245 | standard |
| 1.52632 | 0.447806 | standard |
| 3.41652 | 0.285932 | standard |
| 3.85633 | 0.672747 | standard |
| 7.24154 | 0.0626641 | standard |
| 7.42921 | 1.0 | standard |
| 1.53406 | 0.605065 | standard |
| 3.41582 | 0.408706 | standard |
| 3.85635 | 0.983091 | standard |
| 7.29789 | 0.143777 | standard |
| 7.42331 | 1.0 | standard |
| 7.44756 | 0.910233 | standard |
| 7.56353 | 0.129001 | standard |
| 1.54284 | 0.568582 | standard |
| 3.41533 | 0.402836 | standard |
| 3.85636 | 1.0 | standard |
| 7.32534 | 0.201842 | standard |
| 7.41718 | 0.718354 | standard |
| 7.44353 | 0.604176 | standard |
| 7.53997 | 0.16696 | standard |
| 1.54332 | 0.545767 | standard |
| 3.41493 | 0.397341 | standard |
| 3.85636 | 1.0 | standard |
| 7.33394 | 0.226912 | standard |
| 7.41424 | 0.614153 | standard |
| 7.43996 | 0.501495 | standard |
| 7.4647 | 0.466366 | standard |
| 7.53429 | 0.176543 | standard |
| 1.54232 | 0.517016 | standard |
| 3.41433 | 0.390534 | standard |
| 3.85636 | 1.0 | standard |
| 7.34063 | 0.247113 | standard |
| 7.36825 | 0.32145 | standard |
| 7.37861 | 0.314937 | standard |
| 7.41117 | 0.549243 | standard |
| 7.43765 | 0.41763 | standard |
| 7.46914 | 0.422251 | standard |
| 7.48432 | 0.345566 | standard |
| 7.52968 | 0.18596 | standard |
| 7.57004 | 0.0810444 | standard |
| 1.45057 | 0.204969 | standard |
| 1.47839 | 0.324125 | standard |
| 1.50598 | 0.303616 | standard |
| 1.53439 | 0.213866 | standard |
| 1.56548 | 0.194421 | standard |
| 1.59317 | 0.153865 | standard |
| 3.40665 | 0.346919 | standard |
| 3.43014 | 0.341377 | standard |
| 3.85636 | 1.0 | standard |
| 7.31682 | 0.0205904 | standard |
| 7.32609 | 0.023706 | standard |
| 7.3745 | 0.419684 | standard |
| 7.40252 | 0.370589 | standard |
| 7.42193 | 0.153748 | standard |
| 7.44558 | 0.0805637 | standard |
| 7.48499 | 0.315193 | standard |
| 7.49315 | 0.330049 | standard |
| 7.51905 | 0.182255 | standard |
| 7.53279 | 0.159098 | standard |
| 1.4594 | 0.214605 | standard |
| 1.47878 | 0.333149 | standard |
| 1.4982 | 0.282321 | standard |
| 1.57481 | 0.157197 | standard |
| 1.59404 | 0.158781 | standard |
| 1.61132 | 0.0936883 | standard |
| 3.38977 | 0.154396 | standard |
| 3.40812 | 0.339409 | standard |
| 3.42865 | 0.341944 | standard |
| 3.44803 | 0.15372 | standard |
| 3.85636 | 1.0 | standard |
| 7.33273 | 0.0275321 | standard |
| 7.33873 | 0.0318161 | standard |
| 7.35629 | 0.115457 | standard |
| 7.37572 | 0.443419 | standard |
| 7.40006 | 0.328866 | standard |
| 7.41765 | 0.118693 | standard |
| 7.42813 | 0.0830065 | standard |
| 7.46419 | 0.0188031 | standard |
| 7.49176 | 0.308134 | standard |
| 7.49625 | 0.340902 | standard |
| 7.51625 | 0.210441 | standard |
| 7.52268 | 0.20366 | standard |
| 1.46441 | 0.223156 | standard |
| 1.47928 | 0.340336 | standard |
| 1.49417 | 0.27598 | standard |
| 1.57857 | 0.149455 | standard |
| 1.59331 | 0.164363 | standard |
| 1.60765 | 0.099287 | standard |
| 3.39272 | 0.145049 | standard |
| 3.40817 | 0.285391 | standard |
| 3.42851 | 0.286185 | standard |
| 3.44419 | 0.145062 | standard |
| 3.85636 | 1.0 | standard |
| 7.34078 | 0.0344322 | standard |
| 7.34518 | 0.0334176 | standard |
| 7.34795 | 0.0338782 | standard |
| 7.35823 | 0.132707 | standard |
| 7.37481 | 0.250472 | standard |
| 7.37977 | 0.36047 | standard |
| 7.39917 | 0.329784 | standard |
| 7.41378 | 0.119249 | standard |
| 7.46862 | 0.009111 | standard |
| 7.49799 | 0.353227 | standard |
| 7.51417 | 0.231758 | standard |
| 7.51768 | 0.225235 | standard |
| 1.46758 | 0.229835 | standard |
| 1.47958 | 0.345427 | standard |
| 1.4916 | 0.273098 | standard |
| 1.58083 | 0.145641 | standard |
| 1.59279 | 0.168133 | standard |
| 1.60458 | 0.104094 | standard |
| 3.39527 | 0.140487 | standard |
| 3.40727 | 0.253126 | standard |
| 3.41838 | 0.259801 | standard |
| 3.42944 | 0.253185 | standard |
| 3.44149 | 0.140721 | standard |
| 3.85636 | 1.0 | standard |
| 7.34549 | 0.0404759 | standard |
| 7.34852 | 0.0349262 | standard |
| 7.35307 | 0.040003 | standard |
| 7.35952 | 0.146637 | standard |
| 7.36556 | 0.0753182 | standard |
| 7.37315 | 0.179582 | standard |
| 7.37672 | 0.144928 | standard |
| 7.38306 | 0.271223 | standard |
| 7.39853 | 0.340204 | standard |
| 7.41118 | 0.127538 | standard |
| 7.49906 | 0.355325 | standard |
| 7.51287 | 0.247765 | standard |
| 1.46971 | 0.233954 | standard |
| 1.47975 | 0.347863 | standard |
| 1.48985 | 0.270369 | standard |
| 1.58244 | 0.143115 | standard |
| 1.59247 | 0.17037 | standard |
| 1.6024 | 0.107481 | standard |
| 3.39712 | 0.138037 | standard |
| 3.40706 | 0.241059 | standard |
| 3.41833 | 0.241019 | standard |
| 3.42964 | 0.240708 | standard |
| 3.43959 | 0.138172 | standard |
| 3.85636 | 1.0 | standard |
| 7.34853 | 0.0455817 | standard |
| 7.3508 | 0.037509 | standard |
| 7.36028 | 0.152253 | standard |
| 7.36472 | 0.0703987 | standard |
| 7.37192 | 0.15812 | standard |
| 7.38511 | 0.25626 | standard |
| 7.3981 | 0.350814 | standard |
| 7.40928 | 0.136754 | standard |
| 7.49987 | 0.352812 | standard |
| 7.51187 | 0.262248 | standard |
| 1.47122 | 0.236401 | standard |
| 1.47987 | 0.348636 | standard |
| 1.48856 | 0.267623 | standard |
| 1.5836 | 0.14045 | standard |
| 1.59225 | 0.171228 | standard |
| 1.60083 | 0.109769 | standard |
| 3.39846 | 0.135874 | standard |
| 3.407 | 0.234397 | standard |
| 3.41657 | 0.180929 | standard |
| 3.42011 | 0.180765 | standard |
| 3.42971 | 0.234369 | standard |
| 3.43822 | 0.136064 | standard |
| 3.85636 | 1.0 | standard |
| 7.35069 | 0.0492273 | standard |
| 7.36078 | 0.156041 | standard |
| 7.37081 | 0.146183 | standard |
| 7.38667 | 0.250605 | standard |
| 7.39783 | 0.356119 | standard |
| 7.40786 | 0.149097 | standard |
| 7.50058 | 0.346329 | standard |
| 7.5108 | 0.266153 | standard |
| 1.47185 | 0.237795 | standard |
| 1.47993 | 0.34954 | standard |
| 1.48803 | 0.267255 | standard |
| 1.58408 | 0.139742 | standard |
| 1.59217 | 0.172079 | standard |
| 1.60021 | 0.110897 | standard |
| 3.39901 | 0.135331 | standard |
| 3.40698 | 0.232639 | standard |
| 3.41544 | 0.165 | standard |
| 3.42124 | 0.164846 | standard |
| 3.42972 | 0.232772 | standard |
| 3.43765 | 0.135724 | standard |
| 3.85636 | 1.0 | standard |
| 7.35153 | 0.051395 | standard |
| 7.36097 | 0.158612 | standard |
| 7.37042 | 0.141106 | standard |
| 7.3873 | 0.249336 | standard |
| 7.39771 | 0.360433 | standard |
| 7.40709 | 0.153587 | standard |
| 7.50086 | 0.345968 | standard |
| 7.51043 | 0.2717 | standard |
| 1.47236 | 0.238646 | standard |
| 1.47997 | 0.349758 | standard |
| 1.48757 | 0.266697 | standard |
| 1.58453 | 0.139231 | standard |
| 1.59212 | 0.172456 | standard |
| 1.59965 | 0.112018 | standard |
| 3.39949 | 0.134838 | standard |
| 3.40697 | 0.231505 | standard |
| 3.41471 | 0.155958 | standard |
| 3.42195 | 0.155705 | standard |
| 3.42973 | 0.231505 | standard |
| 3.43716 | 0.135248 | standard |
| 3.85636 | 1.0 | standard |
| 7.35227 | 0.053158 | standard |
| 7.36113 | 0.15917 | standard |
| 7.37002 | 0.137891 | standard |
| 7.38786 | 0.244781 | standard |
| 7.3976 | 0.36005 | standard |
| 7.40654 | 0.160521 | standard |
| 7.50107 | 0.345907 | standard |
| 7.51005 | 0.276245 | standard |
| 1.47326 | 0.240389 | standard |
| 1.48003 | 0.350172 | standard |
| 1.48679 | 0.265076 | standard |
| 1.58523 | 0.13769 | standard |
| 1.59201 | 0.173123 | standard |
| 1.59872 | 0.113649 | standard |
| 3.40029 | 0.133934 | standard |
| 3.40696 | 0.229303 | standard |
| 3.41369 | 0.146286 | standard |
| 3.42294 | 0.145896 | standard |
| 3.42974 | 0.229339 | standard |
| 3.43635 | 0.134324 | standard |
| 3.85636 | 1.0 | standard |
| 7.35351 | 0.0557282 | standard |
| 7.36138 | 0.159717 | standard |
| 7.36933 | 0.129425 | standard |
| 7.38879 | 0.240433 | standard |
| 7.3975 | 0.363932 | standard |
| 7.40553 | 0.163941 | standard |
| 7.50153 | 0.34708 | standard |
| 7.50945 | 0.277699 | standard |
| 1.47364 | 0.241665 | standard |
| 1.48004 | 0.350552 | standard |
| 1.48646 | 0.264505 | standard |
| 1.58556 | 0.137428 | standard |
| 1.59197 | 0.173532 | standard |
| 1.59836 | 0.114808 | standard |
| 3.40065 | 0.133801 | standard |
| 3.40695 | 0.228839 | standard |
| 3.41333 | 0.143372 | standard |
| 3.42335 | 0.143306 | standard |
| 3.42974 | 0.228712 | standard |
| 3.43602 | 0.133937 | standard |
| 3.85636 | 1.0 | standard |
| 7.354 | 0.0570869 | standard |
| 7.36151 | 0.162214 | standard |
| 7.36904 | 0.128044 | standard |
| 7.38917 | 0.241263 | standard |
| 7.39739 | 0.3646 | standard |
| 7.40506 | 0.169448 | standard |
| 7.50175 | 0.341391 | standard |
| 7.50915 | 0.281203 | standard |
| 1.47396 | 0.242619 | standard |
| 1.48006 | 0.350782 | standard |
| 1.48616 | 0.263857 | standard |
| 1.58584 | 0.136681 | standard |
| 1.59194 | 0.174017 | standard |
| 1.59799 | 0.115553 | standard |
| 3.40093 | 0.133305 | standard |
| 3.40695 | 0.228399 | standard |
| 3.41297 | 0.141506 | standard |
| 3.42366 | 0.141106 | standard |
| 3.42974 | 0.228218 | standard |
| 3.43568 | 0.133955 | standard |
| 3.85636 | 1.0 | standard |
| 7.35444 | 0.0583077 | standard |
| 7.36155 | 0.162935 | standard |
| 7.36873 | 0.124964 | standard |
| 7.38955 | 0.238461 | standard |
| 7.39736 | 0.37277 | standard |
| 7.40466 | 0.17232 | standard |
| 7.50188 | 0.342007 | standard |
| 7.50896 | 0.281209 | standard |
| 1.47545 | 0.245893 | standard |
| 1.48014 | 0.352092 | standard |
| 1.48485 | 0.261248 | standard |
| 1.58711 | 0.134282 | standard |
| 1.59182 | 0.17493 | standard |
| 1.5965 | 0.118687 | standard |
| 3.40233 | 0.132556 | standard |
| 3.40695 | 0.226348 | standard |
| 3.41158 | 0.135537 | standard |
| 3.42512 | 0.135475 | standard |
| 3.42975 | 0.226541 | standard |
| 3.43435 | 0.132772 | standard |
| 3.85636 | 1.0 | standard |
| 7.35636 | 0.0638566 | standard |
| 7.36188 | 0.16644 | standard |
| 7.36744 | 0.115413 | standard |
| 7.39119 | 0.233964 | standard |
| 7.39716 | 0.374496 | standard |
| 7.40287 | 0.186475 | standard |
| 7.50262 | 0.340783 | standard |
| 7.50801 | 0.290353 | standard |
| 7.50869 | 0.278331 | standard |