N1-(3-fluorophenyl)hydrazine-1-carbothioamide
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.05206 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C7H8FN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12) | ||||||||
| Note 1 | 19F decoupling | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(3-fluorophenyl)hydrazine-1-carbothioamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | |
|---|---|---|---|---|
| 13 | 7.088 | 8.237 | 10.103 | 0 |
| 14 | 0 | 7.426 | 1.648 | 1.169 |
| 15 | 0 | 0 | 7.247 | 2.508 |
| 16 | 0 | 0 | 0 | 7.193 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.05696 | 0.0141337 | standard |
| 7.07014 | 0.467024 | standard |
| 7.07442 | 0.4803 | standard |
| 7.08403 | 0.613517 | standard |
| 7.08766 | 0.942519 | standard |
| 7.09099 | 0.680735 | standard |
| 7.10071 | 0.587762 | standard |
| 7.1049 | 0.571719 | standard |
| 7.1152 | 0.0381955 | standard |
| 7.18325 | 0.871198 | standard |
| 7.18541 | 0.906597 | standard |
| 7.19981 | 0.885556 | standard |
| 7.20199 | 0.910601 | standard |
| 7.2363 | 0.745453 | standard |
| 7.2391 | 1.00001 | standard |
| 7.24217 | 0.728136 | standard |
| 7.25298 | 0.623169 | standard |
| 7.25597 | 0.835594 | standard |
| 7.25912 | 0.58678 | standard |
| 7.40586 | 0.622511 | standard |
| 7.41953 | 0.630278 | standard |
| 7.43201 | 0.621976 | standard |
| 7.44569 | 0.597863 | standard |
| 6.51728 | 0.00522112 | standard |
| 6.74812 | 0.052459 | standard |
| 6.81385 | 0.0521072 | standard |
| 7.03268 | 0.532471 | standard |
| 7.08397 | 0.657087 | standard |
| 7.20325 | 1.0 | standard |
| 7.32966 | 0.622432 | standard |
| 7.40863 | 0.353728 | standard |
| 7.51896 | 0.150676 | standard |
| 7.58338 | 0.134848 | standard |
| 7.64488 | 0.089048 | standard |
| 7.67587 | 0.0912551 | standard |
| 7.71302 | 0.079063 | standard |
| 7.76519 | 0.069967 | standard |
| 7.79981 | 0.06928 | standard |
| 6.71039 | 0.00538312 | standard |
| 6.87038 | 0.0625372 | standard |
| 6.91278 | 0.058611 | standard |
| 7.09303 | 0.599579 | standard |
| 7.12489 | 0.561733 | standard |
| 7.18427 | 0.910423 | standard |
| 7.20929 | 1.0 | standard |
| 7.25296 | 0.73514 | standard |
| 7.32087 | 0.439436 | standard |
| 7.35719 | 0.402295 | standard |
| 7.4801 | 0.164237 | standard |
| 7.51606 | 0.171287 | standard |
| 7.54756 | 0.124105 | standard |
| 7.59563 | 0.127636 | standard |
| 7.61775 | 0.129863 | standard |
| 7.6422 | 0.124699 | standard |
| 6.8074 | 0.00681112 | standard |
| 6.93654 | 0.0989384 | standard |
| 6.96762 | 0.085767 | standard |
| 7.03001 | 0.155285 | standard |
| 7.06677 | 0.409717 | standard |
| 7.14794 | 0.838501 | standard |
| 7.18736 | 1.0 | standard |
| 7.24878 | 0.851376 | standard |
| 7.26298 | 0.836402 | standard |
| 7.29663 | 0.549391 | standard |
| 7.33146 | 0.392972 | standard |
| 7.36276 | 0.380821 | standard |
| 7.46508 | 0.216725 | standard |
| 7.48671 | 0.248637 | standard |
| 7.55669 | 0.190041 | standard |
| 7.57181 | 0.20621 | standard |
| 7.58447 | 0.202797 | standard |
| 6.84013 | 0.00796413 | standard |
| 6.95597 | 0.132628 | standard |
| 6.98371 | 0.112765 | standard |
| 7.03881 | 0.195291 | standard |
| 7.06957 | 0.468541 | standard |
| 7.1462 | 1.0 | standard |
| 7.19175 | 0.944537 | standard |
| 7.21541 | 0.968365 | standard |
| 7.24302 | 0.946471 | standard |
| 7.29652 | 0.577408 | standard |
| 7.32074 | 0.578645 | standard |
| 7.34886 | 0.28814 | standard |
| 7.38176 | 0.355839 | standard |
| 7.46052 | 0.255927 | standard |
| 7.47742 | 0.294672 | standard |
| 7.55679 | 0.247835 | standard |
| 7.56516 | 0.245281 | standard |
| 6.87346 | 0.00828412 | standard |
| 6.96979 | 0.146156 | standard |
| 6.99527 | 0.125888 | standard |
| 7.04571 | 0.207802 | standard |
| 7.07235 | 0.463872 | standard |
| 7.14499 | 1.0 | standard |
| 7.2171 | 0.939044 | standard |
| 7.23926 | 0.920031 | standard |
| 7.29688 | 0.450889 | standard |
| 7.31317 | 0.641609 | standard |
| 7.38703 | 0.334965 | standard |
| 7.45753 | 0.254052 | standard |
| 7.47071 | 0.293689 | standard |
| 7.54479 | 0.25328 | standard |
| 6.98613 | 0.00676612 | standard |
| 7.03145 | 0.200234 | standard |
| 7.04439 | 0.201392 | standard |
| 7.07213 | 0.278668 | standard |
| 7.0838 | 0.485404 | standard |
| 7.09304 | 0.378838 | standard |
| 7.12178 | 0.37727 | standard |
| 7.13401 | 0.377891 | standard |
| 7.17003 | 0.515872 | standard |
| 7.22512 | 1.0 | standard |
| 7.26648 | 0.254988 | standard |
| 7.27649 | 0.365856 | standard |
| 7.28677 | 0.225245 | standard |
| 7.36764 | 0.33894 | standard |
| 7.40737 | 0.333665 | standard |
| 7.44595 | 0.316948 | standard |
| 7.48621 | 0.297734 | standard |
| 7.02229 | 0.011814 | standard |
| 7.05115 | 0.384773 | standard |
| 7.05976 | 0.393118 | standard |
| 7.07872 | 0.524726 | standard |
| 7.08625 | 0.852354 | standard |
| 7.09259 | 0.64495 | standard |
| 7.11188 | 0.588099 | standard |
| 7.12016 | 0.573469 | standard |
| 7.14213 | 0.0691494 | standard |
| 7.17388 | 0.782636 | standard |
| 7.17796 | 0.84037 | standard |
| 7.20735 | 0.848496 | standard |
| 7.21127 | 0.920654 | standard |
| 7.22623 | 0.779807 | standard |
| 7.23205 | 1.00001 | standard |
| 7.23844 | 0.69199 | standard |
| 7.25941 | 0.487362 | standard |
| 7.26574 | 0.678406 | standard |
| 7.2723 | 0.449727 | standard |
| 7.3865 | 0.577155 | standard |
| 7.41351 | 0.575382 | standard |
| 7.43877 | 0.561583 | standard |
| 7.46594 | 0.53225 | standard |
| 7.03989 | 0.0129122 | standard |
| 7.06077 | 0.430658 | standard |
| 7.06722 | 0.44175 | standard |
| 7.0815 | 0.576485 | standard |
| 7.08706 | 0.909527 | standard |
| 7.09193 | 0.672555 | standard |
| 7.10646 | 0.597456 | standard |
| 7.11271 | 0.581598 | standard |
| 7.12881 | 0.048889 | standard |
| 7.17848 | 0.843919 | standard |
| 7.18176 | 0.8938 | standard |
| 7.20332 | 0.867797 | standard |
| 7.20666 | 0.909532 | standard |
| 7.23132 | 0.747306 | standard |
| 7.23548 | 1.00006 | standard |
| 7.24027 | 0.716031 | standard |
| 7.25617 | 0.561767 | standard |
| 7.26075 | 0.773921 | standard |
| 7.26554 | 0.520671 | standard |
| 7.39612 | 0.606496 | standard |
| 7.41649 | 0.609292 | standard |
| 7.43533 | 0.598031 | standard |
| 7.45579 | 0.572125 | standard |
| 7.05023 | 0.0135362 | standard |
| 7.06644 | 0.451187 | standard |
| 7.07158 | 0.463604 | standard |
| 7.0831 | 0.599223 | standard |
| 7.08747 | 0.923772 | standard |
| 7.09138 | 0.678109 | standard |
| 7.10302 | 0.590564 | standard |
| 7.10803 | 0.574224 | standard |
| 7.12072 | 0.0416404 | standard |
| 7.18131 | 0.862072 | standard |
| 7.1839 | 0.899144 | standard |
| 7.20118 | 0.879411 | standard |
| 7.20381 | 0.906581 | standard |
| 7.23437 | 0.739038 | standard |
| 7.23766 | 1.00011 | standard |
| 7.24139 | 0.720687 | standard |
| 7.25422 | 0.593334 | standard |
| 7.25784 | 0.808006 | standard |
| 7.26164 | 0.555509 | standard |
| 7.40194 | 0.612011 | standard |
| 7.41834 | 0.617462 | standard |
| 7.43331 | 0.608299 | standard |
| 7.44974 | 0.582362 | standard |
| 7.05696 | 0.0141337 | standard |
| 7.07014 | 0.46702 | standard |
| 7.07442 | 0.480293 | standard |
| 7.08403 | 0.613516 | standard |
| 7.08766 | 0.942504 | standard |
| 7.09099 | 0.680732 | standard |
| 7.10071 | 0.587759 | standard |
| 7.1049 | 0.571714 | standard |
| 7.1152 | 0.0381955 | standard |
| 7.18325 | 0.871198 | standard |
| 7.18541 | 0.906597 | standard |
| 7.19981 | 0.885555 | standard |
| 7.20199 | 0.9106 | standard |
| 7.2363 | 0.745456 | standard |
| 7.2391 | 1.00001 | standard |
| 7.24217 | 0.728138 | standard |
| 7.25298 | 0.623168 | standard |
| 7.25597 | 0.835592 | standard |
| 7.25912 | 0.586779 | standard |
| 7.40586 | 0.622509 | standard |
| 7.41953 | 0.630277 | standard |
| 7.43201 | 0.621973 | standard |
| 7.44569 | 0.597861 | standard |
| 7.0618 | 0.0147159 | standard |
| 7.07283 | 0.478442 | standard |
| 7.07649 | 0.492039 | standard |
| 7.08471 | 0.628297 | standard |
| 7.08779 | 0.946742 | standard |
| 7.09062 | 0.686177 | standard |
| 7.09893 | 0.585761 | standard |
| 7.10252 | 0.569105 | standard |
| 7.18456 | 0.873548 | standard |
| 7.18646 | 0.908966 | standard |
| 7.19876 | 0.886208 | standard |
| 7.20067 | 0.910877 | standard |
| 7.2378 | 0.741454 | standard |
| 7.24022 | 1.00005 | standard |
| 7.24285 | 0.729944 | standard |
| 7.25204 | 0.638896 | standard |
| 7.2546 | 0.85789 | standard |
| 7.25729 | 0.60456 | standard |
| 7.40867 | 0.622344 | standard |
| 7.42036 | 0.631235 | standard |
| 7.43108 | 0.623833 | standard |
| 7.44278 | 0.60118 | standard |
| 7.06367 | 0.0148942 | standard |
| 7.07385 | 0.481073 | standard |
| 7.07726 | 0.494958 | standard |
| 7.08497 | 0.627158 | standard |
| 7.08784 | 0.951132 | standard |
| 7.09052 | 0.682203 | standard |
| 7.09825 | 0.582544 | standard |
| 7.10161 | 0.565889 | standard |
| 7.18514 | 0.874473 | standard |
| 7.18686 | 0.908557 | standard |
| 7.19839 | 0.886235 | standard |
| 7.20013 | 0.909871 | standard |
| 7.23831 | 0.728302 | standard |
| 7.2407 | 1.00001 | standard |
| 7.24303 | 0.734902 | standard |
| 7.25174 | 0.645269 | standard |
| 7.25409 | 0.848275 | standard |
| 7.2566 | 0.611885 | standard |
| 7.40983 | 0.618042 | standard |
| 7.42069 | 0.627302 | standard |
| 7.43075 | 0.620385 | standard |
| 7.44162 | 0.5984 | standard |
| 7.06532 | 0.0153251 | standard |
| 7.07475 | 0.490884 | standard |
| 7.07795 | 0.505066 | standard |
| 7.08524 | 0.647257 | standard |
| 7.08789 | 0.951618 | standard |
| 7.09031 | 0.699088 | standard |
| 7.09766 | 0.587894 | standard |
| 7.10082 | 0.571718 | standard |
| 7.18559 | 0.898822 | standard |
| 7.18713 | 0.920961 | standard |
| 7.19802 | 0.910241 | standard |
| 7.19957 | 0.922076 | standard |
| 7.23891 | 0.742933 | standard |
| 7.24109 | 1.0 | standard |
| 7.2514 | 0.653682 | standard |
| 7.25366 | 0.869285 | standard |
| 7.25605 | 0.620969 | standard |
| 7.41083 | 0.634072 | standard |
| 7.42102 | 0.637414 | standard |
| 7.43045 | 0.637003 | standard |
| 7.44064 | 0.608989 | standard |
| 7.07631 | 0.490978 | standard |
| 7.07916 | 0.505192 | standard |
| 7.08558 | 0.639462 | standard |
| 7.08795 | 0.953983 | standard |
| 7.09017 | 0.684945 | standard |
| 7.09665 | 0.57849 | standard |
| 7.09945 | 0.562163 | standard |
| 7.18646 | 0.885303 | standard |
| 7.18777 | 0.906977 | standard |
| 7.1975 | 0.895328 | standard |
| 7.19882 | 0.907406 | standard |
| 7.23974 | 0.72713 | standard |
| 7.2417 | 1.00004 | standard |
| 7.24376 | 0.722891 | standard |
| 7.25086 | 0.651781 | standard |
| 7.2529 | 0.888718 | standard |
| 7.25499 | 0.621103 | standard |
| 7.4124 | 0.61252 | standard |
| 7.42158 | 0.632326 | standard |
| 7.42983 | 0.617129 | standard |
| 7.43902 | 0.605211 | standard |
| 7.07688 | 0.497975 | standard |
| 7.07958 | 0.512477 | standard |
| 7.08577 | 0.657445 | standard |
| 7.08797 | 0.947134 | standard |
| 7.08999 | 0.701409 | standard |
| 7.09623 | 0.582183 | standard |
| 7.09889 | 0.566346 | standard |
| 7.18669 | 0.900814 | standard |
| 7.18801 | 0.911293 | standard |
| 7.19715 | 0.911607 | standard |
| 7.19848 | 0.911372 | standard |
| 7.24012 | 0.73076 | standard |
| 7.24201 | 1.00016 | standard |
| 7.24374 | 0.747563 | standard |
| 7.25065 | 0.659031 | standard |
| 7.2526 | 0.887975 | standard |
| 7.25462 | 0.628427 | standard |
| 7.41309 | 0.627074 | standard |
| 7.42171 | 0.63801 | standard |
| 7.4296 | 0.632552 | standard |
| 7.43823 | 0.611661 | standard |
| 7.07745 | 0.49412 | standard |
| 7.08001 | 0.508515 | standard |
| 7.08581 | 0.640501 | standard |
| 7.08794 | 0.955885 | standard |
| 7.08995 | 0.681587 | standard |
| 7.0958 | 0.574227 | standard |
| 7.09832 | 0.558253 | standard |
| 7.1869 | 0.885657 | standard |
| 7.18831 | 0.894462 | standard |
| 7.19684 | 0.896943 | standard |
| 7.19826 | 0.893805 | standard |
| 7.24052 | 0.725391 | standard |
| 7.24225 | 1.00016 | standard |
| 7.24408 | 0.72277 | standard |
| 7.25062 | 0.672574 | standard |
| 7.25227 | 0.874475 | standard |
| 7.25424 | 0.624711 | standard |
| 7.41372 | 0.612386 | standard |
| 7.42194 | 0.62345 | standard |
| 7.42941 | 0.618127 | standard |
| 7.43764 | 0.597737 | standard |
| 7.07998 | 0.508241 | standard |
| 7.08195 | 0.523864 | standard |
| 7.08637 | 0.64579 | standard |
| 7.08801 | 0.975458 | standard |
| 7.08961 | 0.679425 | standard |
| 7.09411 | 0.566973 | standard |
| 7.09605 | 0.551626 | standard |
| 7.18831 | 0.890982 | standard |
| 7.18921 | 0.900496 | standard |
| 7.19596 | 0.899559 | standard |
| 7.19687 | 0.89924 | standard |
| 7.24203 | 0.719986 | standard |
| 7.24336 | 1.00006 | standard |
| 7.24473 | 0.722001 | standard |
| 7.24972 | 0.671728 | standard |
| 7.25109 | 0.921596 | standard |
| 7.25247 | 0.645601 | standard |
| 7.41647 | 0.607711 | standard |
| 7.42281 | 0.623381 | standard |
| 7.42854 | 0.623371 | standard |
| 7.43488 | 0.607692 | standard |