N2-[2-(tert-butylthio)ethyl]thiophene-2-carboxamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02309 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H17NOS2/c1-11(2,3)15-8-6-12-10(13)9-5-4-7-14-9/h4-5,7H,6,8H2,1-3H3,(H,12,13) | |
| Note 1 | 27,28?30,31 | |
| Note 2 | 26?29 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N2-[2-(tert-butylthio)ethyl]thiophene-2-carboxamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.317 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 1.317 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.317 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 1.317 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 1.317 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 1.317 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 1.317 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.317 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.317 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.187 | 4.172 | 0 | 0 | 5.086 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.689 | 0 | 0 | 1.555 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.855 | -14.0 | 0 | 7.094 | 7.094 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.855 | 0 | 7.094 | 7.094 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.709 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.565 | -14.0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.565 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.31709 | 1.0 | standard |
| 2.84308 | 0.0569056 | standard |
| 2.85487 | 0.11286 | standard |
| 2.86676 | 0.0586995 | standard |
| 3.5537 | 0.0588659 | standard |
| 3.56554 | 0.112868 | standard |
| 3.57733 | 0.0569056 | standard |
| 7.17894 | 0.0306853 | standard |
| 7.18659 | 0.0488394 | standard |
| 7.19424 | 0.0306853 | standard |
| 7.685 | 0.0367556 | standard |
| 7.68703 | 0.043873 | standard |
| 7.69177 | 0.0404818 | standard |
| 7.69384 | 0.0429584 | standard |
| 7.7041 | 0.0425181 | standard |
| 7.70607 | 0.0384671 | standard |
| 7.71259 | 0.0421303 | standard |
| 7.71446 | 0.036876 | standard |
| 1.31709 | 1.0 | standard |
| 2.63929 | 0.0219911 | standard |
| 2.68343 | 0.0253561 | standard |
| 2.85076 | 0.0782262 | standard |
| 3.01094 | 0.0699901 | standard |
| 3.40967 | 0.0699171 | standard |
| 3.56971 | 0.078078 | standard |
| 3.73709 | 0.0251351 | standard |
| 3.78112 | 0.0217431 | standard |
| 7.06022 | 0.0209241 | standard |
| 7.17419 | 0.0484131 | standard |
| 7.28766 | 0.0456631 | standard |
| 7.64867 | 0.134292 | standard |
| 7.76246 | 0.0802823 | standard |
| 1.31709 | 1.0 | standard |
| 2.7358 | 0.0315731 | standard |
| 2.85051 | 0.085267 | standard |
| 2.96224 | 0.0655001 | standard |
| 3.45817 | 0.0654592 | standard |
| 3.56989 | 0.085206 | standard |
| 3.68462 | 0.0314871 | standard |
| 7.10466 | 0.0236933 | standard |
| 7.1809 | 0.053046 | standard |
| 7.25731 | 0.0400674 | standard |
| 7.66404 | 0.123185 | standard |
| 7.74025 | 0.0809734 | standard |
| 1.31709 | 1.0 | standard |
| 2.76258 | 0.0376991 | standard |
| 2.85082 | 0.093617 | standard |
| 2.93749 | 0.064646 | standard |
| 3.48297 | 0.0644624 | standard |
| 3.56961 | 0.093583 | standard |
| 3.65789 | 0.037758 | standard |
| 7.12598 | 0.0252074 | standard |
| 7.1834 | 0.0538134 | standard |
| 7.24077 | 0.0375401 | standard |
| 7.67238 | 0.11248 | standard |
| 7.72887 | 0.073632 | standard |
| 1.31709 | 1.0 | standard |
| 2.77283 | 0.040287 | standard |
| 2.85133 | 0.0970083 | standard |
| 2.92895 | 0.064229 | standard |
| 3.49145 | 0.064207 | standard |
| 3.56913 | 0.0968661 | standard |
| 3.64765 | 0.040131 | standard |
| 7.13308 | 0.025753 | standard |
| 7.18411 | 0.0535809 | standard |
| 7.23514 | 0.036724 | standard |
| 7.67527 | 0.106666 | standard |
| 7.72358 | 0.0692341 | standard |
| 1.31709 | 1.0 | standard |
| 2.78113 | 0.0422544 | standard |
| 2.85185 | 0.0997674 | standard |
| 2.92205 | 0.0639463 | standard |
| 3.49841 | 0.0641042 | standard |
| 3.56858 | 0.0995747 | standard |
| 3.63929 | 0.0422295 | standard |
| 7.1386 | 0.0261812 | standard |
| 7.1846 | 0.053133 | standard |
| 7.23059 | 0.0360591 | standard |
| 7.67768 | 0.100617 | standard |
| 7.71872 | 0.0657715 | standard |
| 1.31709 | 1.0 | standard |
| 2.81876 | 0.051171 | standard |
| 2.85411 | 0.109728 | standard |
| 2.88951 | 0.062036 | standard |
| 3.53091 | 0.062031 | standard |
| 3.5663 | 0.10972 | standard |
| 3.6017 | 0.0513299 | standard |
| 7.16305 | 0.0282832 | standard |
| 7.18614 | 0.050426 | standard |
| 7.20916 | 0.033166 | standard |
| 7.68229 | 0.0583473 | standard |
| 7.6949 | 0.0814736 | standard |
| 7.70175 | 0.0742781 | standard |
| 7.71917 | 0.047908 | standard |
| 1.31709 | 1.0 | standard |
| 2.83099 | 0.0537923 | standard |
| 2.8546 | 0.111769 | standard |
| 2.87826 | 0.0609837 | standard |
| 3.5422 | 0.0611837 | standard |
| 3.56581 | 0.111771 | standard |
| 3.58942 | 0.0537903 | standard |
| 7.17104 | 0.0298358 | standard |
| 7.18643 | 0.049173 | standard |
| 7.20175 | 0.0315247 | standard |
| 7.68456 | 0.0494002 | standard |
| 7.69878 | 0.0860449 | standard |
| 7.71579 | 0.0446631 | standard |
| 1.31709 | 1.0 | standard |
| 2.83709 | 0.0548347 | standard |
| 2.85477 | 0.112522 | standard |
| 2.87251 | 0.0604678 | standard |
| 3.5479 | 0.0604668 | standard |
| 3.56564 | 0.11252 | standard |
| 3.58333 | 0.0548327 | standard |
| 7.17499 | 0.0303225 | standard |
| 7.18655 | 0.0490763 | standard |
| 7.19799 | 0.0310146 | standard |
| 7.68583 | 0.0463693 | standard |
| 7.69633 | 0.0511232 | standard |
| 7.70132 | 0.051528 | standard |
| 7.71421 | 0.0435991 | standard |
| 1.31709 | 1.0 | standard |
| 2.84065 | 0.0564195 | standard |
| 2.85485 | 0.112454 | standard |
| 2.86905 | 0.0599217 | standard |
| 3.55142 | 0.0597613 | standard |
| 3.56557 | 0.112461 | standard |
| 3.57976 | 0.0564195 | standard |
| 7.17736 | 0.0305921 | standard |
| 7.18655 | 0.0488062 | standard |
| 7.19572 | 0.0305794 | standard |
| 7.68653 | 0.0446496 | standard |
| 7.6923 | 0.0409371 | standard |
| 7.69473 | 0.0447671 | standard |
| 7.70311 | 0.0446654 | standard |
| 7.70532 | 0.0390497 | standard |
| 7.7132 | 0.0427621 | standard |
| 1.31709 | 1.0 | standard |
| 2.84308 | 0.0569226 | standard |
| 2.85487 | 0.112807 | standard |
| 2.86676 | 0.0587164 | standard |
| 3.5537 | 0.0588839 | standard |
| 3.56554 | 0.112815 | standard |
| 3.57733 | 0.0569226 | standard |
| 7.17894 | 0.0306942 | standard |
| 7.18659 | 0.0488544 | standard |
| 7.19424 | 0.0306522 | standard |
| 7.685 | 0.0367638 | standard |
| 7.68703 | 0.043888 | standard |
| 7.69177 | 0.0404899 | standard |
| 7.69384 | 0.0429577 | standard |
| 7.7041 | 0.0425321 | standard |
| 7.70607 | 0.0384791 | standard |
| 7.71259 | 0.0421386 | standard |
| 7.71446 | 0.0368725 | standard |
| 1.31709 | 1.0 | standard |
| 2.84481 | 0.0571589 | standard |
| 2.85492 | 0.113141 | standard |
| 2.86508 | 0.0585095 | standard |
| 3.55539 | 0.0587324 | standard |
| 3.56549 | 0.113151 | standard |
| 3.5756 | 0.0571599 | standard |
| 7.18002 | 0.0306761 | standard |
| 7.18659 | 0.0486559 | standard |
| 7.19315 | 0.0306761 | standard |
| 7.68557 | 0.0370355 | standard |
| 7.68734 | 0.0433464 | standard |
| 7.69143 | 0.0404706 | standard |
| 7.69316 | 0.0421976 | standard |
| 7.70489 | 0.0416754 | standard |
| 7.70655 | 0.0386085 | standard |
| 7.71208 | 0.0418829 | standard |
| 7.71367 | 0.0372698 | standard |
| 1.31709 | 1.0 | standard |
| 2.84551 | 0.057947 | standard |
| 2.85492 | 0.113089 | standard |
| 2.86444 | 0.0579016 | standard |
| 3.55603 | 0.0576969 | standard |
| 3.56549 | 0.1131 | standard |
| 3.57491 | 0.057948 | standard |
| 7.18042 | 0.030648 | standard |
| 7.18659 | 0.0475001 | standard |
| 7.19276 | 0.0306478 | standard |
| 7.68588 | 0.0375717 | standard |
| 7.68743 | 0.0434521 | standard |
| 7.69119 | 0.0402207 | standard |
| 7.69288 | 0.0416237 | standard |
| 7.70517 | 0.0410657 | standard |
| 7.7068 | 0.0382705 | standard |
| 7.71187 | 0.0415042 | standard |
| 7.71345 | 0.036918 | standard |
| 1.31709 | 1.0 | standard |
| 2.8461 | 0.0579345 | standard |
| 2.85492 | 0.113092 | standard |
| 2.86384 | 0.0578871 | standard |
| 3.55657 | 0.0578863 | standard |
| 3.56549 | 0.113092 | standard |
| 3.57431 | 0.0579334 | standard |
| 7.18081 | 0.0306398 | standard |
| 7.18659 | 0.0491431 | standard |
| 7.19236 | 0.0306398 | standard |
| 7.68752 | 0.0436217 | standard |
| 7.69106 | 0.0399694 | standard |
| 7.69269 | 0.041152 | standard |
| 7.70548 | 0.0412292 | standard |
| 7.70689 | 0.0387784 | standard |
| 7.71178 | 0.0417035 | standard |
| 7.71312 | 0.037602 | standard |
| 1.31709 | 1.0 | standard |
| 2.84709 | 0.0579025 | standard |
| 2.85497 | 0.113266 | standard |
| 2.86285 | 0.0579025 | standard |
| 3.55756 | 0.057876 | standard |
| 3.56549 | 0.113042 | standard |
| 3.57332 | 0.0579293 | standard |
| 7.1815 | 0.0306478 | standard |
| 7.18664 | 0.048795 | standard |
| 7.19177 | 0.0306478 | standard |
| 7.68652 | 0.0382487 | standard |
| 7.68773 | 0.043158 | standard |
| 7.69097 | 0.0404359 | standard |
| 7.69229 | 0.0413503 | standard |
| 7.70583 | 0.0400175 | standard |
| 7.70728 | 0.0379047 | standard |
| 7.71144 | 0.0407498 | standard |
| 7.71286 | 0.0365749 | standard |
| 1.31709 | 1.0 | standard |
| 2.84749 | 0.0578811 | standard |
| 2.85497 | 0.11323 | standard |
| 2.86245 | 0.0578811 | standard |
| 3.55796 | 0.0578671 | standard |
| 3.56547 | 0.113047 | standard |
| 3.57293 | 0.0578946 | standard |
| 7.1818 | 0.0306863 | standard |
| 7.18664 | 0.047926 | standard |
| 7.19148 | 0.0306853 | standard |
| 7.6867 | 0.0384727 | standard |
| 7.68783 | 0.0432283 | standard |
| 7.69086 | 0.0407094 | standard |
| 7.6921 | 0.0413719 | standard |
| 7.70603 | 0.0398989 | standard |
| 7.70739 | 0.0379527 | standard |
| 7.71134 | 0.0407196 | standard |
| 7.71268 | 0.0367002 | standard |
| 1.31709 | 1.0 | standard |
| 2.84789 | 0.0579378 | standard |
| 2.85497 | 0.112888 | standard |
| 2.86206 | 0.0579374 | standard |
| 3.55836 | 0.0579366 | standard |
| 3.56544 | 0.112888 | standard |
| 3.57253 | 0.0579366 | standard |
| 7.182 | 0.0307194 | standard |
| 7.18659 | 0.0488992 | standard |
| 7.19118 | 0.0307203 | standard |
| 7.6867 | 0.0376158 | standard |
| 7.68795 | 0.0427023 | standard |
| 7.69072 | 0.040161 | standard |
| 7.69203 | 0.0405718 | standard |
| 7.70625 | 0.0407677 | standard |
| 7.70735 | 0.0391022 | standard |
| 7.71124 | 0.0407088 | standard |
| 7.71249 | 0.0369213 | standard |
| 1.31709 | 1.0 | standard |
| 2.84952 | 0.0580189 | standard |
| 2.85497 | 0.113227 | standard |
| 2.86042 | 0.0580189 | standard |
| 3.55999 | 0.0580189 | standard |
| 3.56544 | 0.113227 | standard |
| 3.57089 | 0.0580189 | standard |
| 7.18308 | 0.030719 | standard |
| 7.18659 | 0.0486238 | standard |
| 7.19019 | 0.0305371 | standard |
| 7.68734 | 0.0382767 | standard |
| 7.68825 | 0.0425099 | standard |
| 7.6904 | 0.040641 | standard |
| 7.69136 | 0.0404422 | standard |
| 7.7069 | 0.0396221 | standard |
| 7.70782 | 0.0385169 | standard |
| 7.71083 | 0.0405262 | standard |
| 7.71174 | 0.0374961 | standard |