N-(2-thienylmethyl)hydrazine-1-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.14869 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H9N3S2/c7-9-6(10)8-4-5-2-1-3-11-5/h1-3H,4,7H2,(H2,8,9,10) | |
| Note 1 | 15,16 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(2-thienylmethyl)hydrazine-1-carbothioamide | 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 | |
|---|---|---|---|---|---|
| 12 | 7.028 | 3.38 | 5.3 | 0 | 0 |
| 13 | 0 | 7.076 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.36 | 0 | 0 |
| 15 | 0 | 0 | 0 | 4.968 | 14.01 |
| 16 | 0 | 0 | 0 | 0 | 4.986 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.95102 | 0.11151 | standard |
| 4.97454 | 1.00029 | standard |
| 4.97999 | 1.00029 | standard |
| 5.00351 | 0.11151 | standard |
| 7.02088 | 0.27745 | standard |
| 7.0267 | 0.401109 | standard |
| 7.0349 | 0.340197 | standard |
| 7.07324 | 0.607297 | standard |
| 7.07857 | 0.513148 | standard |
| 7.3557 | 0.524829 | standard |
| 7.36438 | 0.503515 | standard |
| 4.97726 | 1.0 | standard |
| 7.07669 | 0.743718 | standard |
| 7.31017 | 0.293738 | standard |
| 7.41095 | 0.173269 | standard |
| 4.97726 | 1.0 | standard |
| 7.00617 | 0.254947 | standard |
| 7.06891 | 0.726971 | standard |
| 7.32767 | 0.279733 | standard |
| 7.39994 | 0.194248 | standard |
| 4.97726 | 1.0 | standard |
| 7.01108 | 0.243534 | standard |
| 7.06529 | 0.711957 | standard |
| 7.33441 | 0.284142 | standard |
| 7.39103 | 0.212555 | standard |
| 4.97726 | 1.0 | standard |
| 7.01323 | 0.239694 | standard |
| 7.06424 | 0.695752 | standard |
| 7.3366 | 0.286716 | standard |
| 7.38793 | 0.220377 | standard |
| 4.97731 | 1.00001 | standard |
| 7.01495 | 0.236567 | standard |
| 7.06356 | 0.668279 | standard |
| 7.33838 | 0.288693 | standard |
| 7.38539 | 0.226685 | standard |
| 4.90739 | 0.0189494 | standard |
| 4.97726 | 1.0 | standard |
| 5.04717 | 0.018952 | standard |
| 7.00607 | 0.13194 | standard |
| 7.02266 | 0.228126 | standard |
| 7.04745 | 0.269125 | standard |
| 7.06899 | 0.408066 | standard |
| 7.08439 | 0.241718 | standard |
| 7.34775 | 0.298084 | standard |
| 7.37317 | 0.260279 | standard |
| 4.92929 | 0.0297117 | standard |
| 4.97726 | 1.0 | standard |
| 5.02523 | 0.0297118 | standard |
| 7.01358 | 0.153702 | standard |
| 7.02485 | 0.244755 | standard |
| 7.0413 | 0.236488 | standard |
| 7.07102 | 0.398021 | standard |
| 7.08152 | 0.283532 | standard |
| 7.35157 | 0.320582 | standard |
| 7.36883 | 0.293036 | standard |
| 4.9403 | 0.0498526 | standard |
| 4.97726 | 1.0 | standard |
| 5.01422 | 0.0498535 | standard |
| 7.01731 | 0.193658 | standard |
| 7.0259 | 0.295245 | standard |
| 7.03813 | 0.26572 | standard |
| 7.07209 | 0.461753 | standard |
| 7.07999 | 0.358585 | standard |
| 7.35359 | 0.385787 | standard |
| 7.36663 | 0.360392 | standard |
| 4.94678 | 0.0792088 | standard |
| 4.97521 | 1.00005 | standard |
| 4.97932 | 1.00005 | standard |
| 5.00774 | 0.0792087 | standard |
| 7.01947 | 0.241904 | standard |
| 7.02638 | 0.357068 | standard |
| 7.03617 | 0.30882 | standard |
| 7.07276 | 0.545736 | standard |
| 7.07916 | 0.445713 | standard |
| 7.35486 | 0.465 | standard |
| 7.36526 | 0.443114 | standard |
| 4.95102 | 0.111507 | standard |
| 4.97454 | 1.00029 | standard |
| 4.97999 | 1.00029 | standard |
| 5.00351 | 0.111507 | standard |
| 7.02088 | 0.27745 | standard |
| 7.0267 | 0.40111 | standard |
| 7.0349 | 0.340197 | standard |
| 7.07324 | 0.607296 | standard |
| 7.07857 | 0.513147 | standard |
| 7.3557 | 0.524827 | standard |
| 7.36438 | 0.503513 | standard |
| 4.95398 | 0.144604 | standard |
| 4.97405 | 1.00029 | standard |
| 4.98047 | 1.00029 | standard |
| 5.00055 | 0.144604 | standard |
| 7.02192 | 0.304283 | standard |
| 7.02693 | 0.431665 | standard |
| 7.02862 | 0.41567 | standard |
| 7.03392 | 0.364408 | standard |
| 7.07357 | 0.651092 | standard |
| 7.07816 | 0.56344 | standard |
| 7.35629 | 0.568346 | standard |
| 7.36374 | 0.548333 | standard |
| 4.95516 | 0.161094 | standard |
| 4.97383 | 1.00037 | standard |
| 4.98069 | 1.00037 | standard |
| 4.99936 | 0.161094 | standard |
| 7.02241 | 0.319956 | standard |
| 7.027 | 0.44815 | standard |
| 7.03354 | 0.370619 | standard |
| 7.07377 | 0.67076 | standard |
| 7.07797 | 0.586946 | standard |
| 7.35648 | 0.580854 | standard |
| 7.3635 | 0.569955 | standard |
| 4.95615 | 0.176946 | standard |
| 4.97372 | 1.00019 | standard |
| 4.9809 | 1.00021 | standard |
| 4.99837 | 0.177105 | standard |
| 7.02279 | 0.33248 | standard |
| 7.02708 | 0.460525 | standard |
| 7.03325 | 0.375981 | standard |
| 7.07386 | 0.682175 | standard |
| 7.07789 | 0.601118 | standard |
| 7.35673 | 0.593126 | standard |
| 7.36325 | 0.588308 | standard |
| 4.95783 | 0.208691 | standard |
| 4.97331 | 1.00006 | standard |
| 4.98122 | 1.00004 | standard |
| 4.99679 | 0.208517 | standard |
| 7.02335 | 0.34788 | standard |
| 7.02727 | 0.484573 | standard |
| 7.03267 | 0.387734 | standard |
| 7.07405 | 0.708667 | standard |
| 7.07761 | 0.633515 | standard |
| 7.35707 | 0.616978 | standard |
| 7.36291 | 0.616446 | standard |
| 4.95843 | 0.223591 | standard |
| 4.97321 | 1.00004 | standard |
| 4.98132 | 1.00004 | standard |
| 4.9961 | 0.223591 | standard |
| 7.02365 | 0.357527 | standard |
| 7.0272 | 0.485152 | standard |
| 7.02854 | 0.464616 | standard |
| 7.03248 | 0.392391 | standard |
| 7.07415 | 0.719118 | standard |
| 7.07751 | 0.646675 | standard |
| 7.35727 | 0.628491 | standard |
| 7.36276 | 0.628489 | standard |
| 4.95902 | 0.238355 | standard |
| 4.9731 | 1.00003 | standard |
| 4.98142 | 1.00003 | standard |
| 4.9955 | 0.238355 | standard |
| 7.02383 | 0.362235 | standard |
| 7.02734 | 0.499991 | standard |
| 7.03218 | 0.399167 | standard |
| 7.07424 | 0.729945 | standard |
| 7.07742 | 0.660172 | standard |
| 7.35737 | 0.639189 | standard |
| 7.36256 | 0.639187 | standard |
| 4.9616 | 0.32091 | standard |
| 4.9724 | 1.0 | standard |
| 4.98212 | 1.0 | standard |
| 4.99293 | 0.32091 | standard |
| 7.02478 | 0.392916 | standard |
| 7.02762 | 0.544689 | standard |
| 7.03132 | 0.422761 | standard |
| 7.07462 | 0.781275 | standard |
| 7.07705 | 0.725488 | standard |
| 7.35795 | 0.691842 | standard |
| 7.36198 | 0.691841 | standard |