N-(2-chlorophenyl)hydrazine-1-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04795 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H8ClN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12) | |
| Note 1 | large contaminant 3.53,3.64 | |
| Note 2 | low S/N |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(2-chlorophenyl)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 | 7.396 | 7.703 | 8.221 | 1.529 |
| 14 | 0 | 7.379 | 1.529 | 8.221 |
| 15 | 0 | 0 | 7.565 | 0 |
| 16 | 0 | 0 | 0 | 7.461 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.36274 | 0.123373 | standard |
| 7.36552 | 0.158184 | standard |
| 7.37539 | 0.478841 | standard |
| 7.3783 | 0.558078 | standard |
| 7.38367 | 0.573683 | standard |
| 7.38737 | 1.00007 | standard |
| 7.39091 | 0.701696 | standard |
| 7.39633 | 0.595563 | standard |
| 7.39966 | 0.578979 | standard |
| 7.40915 | 0.212083 | standard |
| 7.41229 | 0.15395 | standard |
| 7.43619 | 0.02373 | standard |
| 7.44476 | 0.0582864 | standard |
| 7.45393 | 0.671303 | standard |
| 7.45764 | 0.550146 | standard |
| 7.46619 | 0.444223 | standard |
| 7.47 | 0.467777 | standard |
| 7.54812 | 0.0464467 | standard |
| 7.55741 | 0.607435 | standard |
| 7.56089 | 0.526076 | standard |
| 7.56993 | 0.485906 | standard |
| 7.57344 | 0.525466 | standard |
| 7.19457 | 0.037146 | standard |
| 7.43806 | 1.0 | standard |
| 7.70097 | 0.0450021 | standard |
| 7.26805 | 0.072854 | standard |
| 7.43207 | 1.0 | standard |
| 7.60482 | 0.122504 | standard |
| 7.65098 | 0.0613041 | standard |
| 7.30324 | 0.113 | standard |
| 7.37704 | 0.361837 | standard |
| 7.42642 | 1.0 | standard |
| 7.51882 | 0.279978 | standard |
| 7.59009 | 0.164795 | standard |
| 7.63109 | 0.08067 | standard |
| 7.31454 | 0.135177 | standard |
| 7.37918 | 0.392531 | standard |
| 7.42521 | 1.0 | standard |
| 7.47363 | 0.299172 | standard |
| 7.52477 | 0.29039 | standard |
| 7.58508 | 0.180443 | standard |
| 7.62525 | 0.094 | standard |
| 7.32338 | 0.167023 | standard |
| 7.38063 | 0.439061 | standard |
| 7.42439 | 1.0 | standard |
| 7.47115 | 0.272064 | standard |
| 7.52986 | 0.346383 | standard |
| 7.58079 | 0.2093 | standard |
| 7.62018 | 0.115664 | standard |
| 7.33415 | 0.0852466 | standard |
| 7.35968 | 0.541229 | standard |
| 7.37156 | 0.445705 | standard |
| 7.38438 | 0.947458 | standard |
| 7.40593 | 0.971454 | standard |
| 7.41062 | 1.00001 | standard |
| 7.42548 | 0.377312 | standard |
| 7.44208 | 0.825436 | standard |
| 7.46603 | 0.435257 | standard |
| 7.49137 | 0.260971 | standard |
| 7.52682 | 0.129322 | standard |
| 7.54384 | 0.58552 | standard |
| 7.5556 | 0.369423 | standard |
| 7.56787 | 0.390874 | standard |
| 7.57784 | 0.29654 | standard |
| 7.59172 | 0.35498 | standard |
| 7.35007 | 0.100557 | standard |
| 7.37283 | 0.600107 | standard |
| 7.38615 | 1.00014 | standard |
| 7.39829 | 0.90992 | standard |
| 7.40512 | 0.71124 | standard |
| 7.42202 | 0.225667 | standard |
| 7.43601 | 0.159692 | standard |
| 7.4475 | 0.663336 | standard |
| 7.45681 | 0.366712 | standard |
| 7.46204 | 0.365895 | standard |
| 7.47063 | 0.274847 | standard |
| 7.48 | 0.316511 | standard |
| 7.53844 | 0.0962021 | standard |
| 7.55022 | 0.553383 | standard |
| 7.5576 | 0.37043 | standard |
| 7.56325 | 0.333868 | standard |
| 7.5695 | 0.320072 | standard |
| 7.57425 | 0.314497 | standard |
| 7.58235 | 0.397955 | standard |
| 7.35313 | 0.074707 | standard |
| 7.35787 | 0.114542 | standard |
| 7.37213 | 0.430344 | standard |
| 7.37719 | 0.707659 | standard |
| 7.38681 | 1.00004 | standard |
| 7.3959 | 0.894267 | standard |
| 7.40235 | 0.595525 | standard |
| 7.41562 | 0.188139 | standard |
| 7.4212 | 0.106562 | standard |
| 7.43024 | 0.05332 | standard |
| 7.44109 | 0.102721 | standard |
| 7.45059 | 0.618221 | standard |
| 7.45682 | 0.398391 | standard |
| 7.46594 | 0.307789 | standard |
| 7.46848 | 0.306491 | standard |
| 7.47481 | 0.359653 | standard |
| 7.53482 | 0.0278164 | standard |
| 7.54385 | 0.0749009 | standard |
| 7.55374 | 0.542683 | standard |
| 7.55904 | 0.392507 | standard |
| 7.57216 | 0.34473 | standard |
| 7.57785 | 0.423482 | standard |
| 7.35883 | 0.091867 | standard |
| 7.36259 | 0.128773 | standard |
| 7.37409 | 0.427732 | standard |
| 7.37799 | 0.549573 | standard |
| 7.38071 | 0.52852 | standard |
| 7.38721 | 1.00005 | standard |
| 7.39302 | 0.666762 | standard |
| 7.39618 | 0.607792 | standard |
| 7.40072 | 0.551655 | standard |
| 7.41169 | 0.188177 | standard |
| 7.41579 | 0.122658 | standard |
| 7.43389 | 0.031471 | standard |
| 7.4435 | 0.074835 | standard |
| 7.45253 | 0.613806 | standard |
| 7.45724 | 0.448481 | standard |
| 7.46692 | 0.361168 | standard |
| 7.47189 | 0.397093 | standard |
| 7.53798 | 0.0197395 | standard |
| 7.54657 | 0.0575625 | standard |
| 7.55592 | 0.550385 | standard |
| 7.56012 | 0.434389 | standard |
| 7.57077 | 0.393261 | standard |
| 7.57518 | 0.456217 | standard |
| 7.36274 | 0.123371 | standard |
| 7.36552 | 0.158182 | standard |
| 7.37539 | 0.478838 | standard |
| 7.3783 | 0.558074 | standard |
| 7.38367 | 0.573685 | standard |
| 7.38737 | 1.00007 | standard |
| 7.39091 | 0.701699 | standard |
| 7.39633 | 0.595561 | standard |
| 7.39966 | 0.578977 | standard |
| 7.40915 | 0.212081 | standard |
| 7.41229 | 0.153948 | standard |
| 7.43619 | 0.02373 | standard |
| 7.44476 | 0.0582882 | standard |
| 7.45393 | 0.671299 | standard |
| 7.45764 | 0.550144 | standard |
| 7.46619 | 0.444221 | standard |
| 7.47 | 0.467772 | standard |
| 7.54812 | 0.046448 | standard |
| 7.55741 | 0.607431 | standard |
| 7.56089 | 0.526073 | standard |
| 7.56993 | 0.485903 | standard |
| 7.57344 | 0.525463 | standard |
| 7.36534 | 0.151501 | standard |
| 7.36769 | 0.185259 | standard |
| 7.37622 | 0.530273 | standard |
| 7.3787 | 0.597367 | standard |
| 7.38627 | 0.935475 | standard |
| 7.38885 | 1.00008 | standard |
| 7.39625 | 0.626472 | standard |
| 7.39888 | 0.617901 | standard |
| 7.40718 | 0.235689 | standard |
| 7.40977 | 0.183532 | standard |
| 7.44549 | 0.0444188 | standard |
| 7.45493 | 0.719535 | standard |
| 7.45794 | 0.629 | standard |
| 7.46567 | 0.525294 | standard |
| 7.46871 | 0.529728 | standard |
| 7.54904 | 0.0366642 | standard |
| 7.5585 | 0.665513 | standard |
| 7.56127 | 0.612491 | standard |
| 7.56937 | 0.562662 | standard |
| 7.57215 | 0.587184 | standard |
| 7.58159 | 0.0312791 | standard |
| 7.36644 | 0.15117 | standard |
| 7.36847 | 0.179746 | standard |
| 7.3765 | 0.5029 | standard |
| 7.3788 | 0.557025 | standard |
| 7.38601 | 0.933687 | standard |
| 7.38899 | 1.00009 | standard |
| 7.39616 | 0.577272 | standard |
| 7.3987 | 0.570244 | standard |
| 7.40649 | 0.223923 | standard |
| 7.40879 | 0.182735 | standard |
| 7.44577 | 0.0352373 | standard |
| 7.45533 | 0.670565 | standard |
| 7.45799 | 0.597077 | standard |
| 7.46547 | 0.513528 | standard |
| 7.46811 | 0.507055 | standard |
| 7.5493 | 0.0291191 | standard |
| 7.55895 | 0.62237 | standard |
| 7.56143 | 0.580519 | standard |
| 7.56921 | 0.534716 | standard |
| 7.5717 | 0.553714 | standard |
| 7.5812 | 0.025271 | standard |
| 7.36729 | 0.160942 | standard |
| 7.36927 | 0.189503 | standard |
| 7.37679 | 0.527374 | standard |
| 7.37892 | 0.568636 | standard |
| 7.38611 | 0.956538 | standard |
| 7.38891 | 1.00034 | standard |
| 7.39615 | 0.593501 | standard |
| 7.39841 | 0.590089 | standard |
| 7.4058 | 0.233365 | standard |
| 7.40791 | 0.194346 | standard |
| 7.44595 | 0.0307513 | standard |
| 7.45573 | 0.690134 | standard |
| 7.45812 | 0.633604 | standard |
| 7.46527 | 0.529414 | standard |
| 7.46772 | 0.52748 | standard |
| 7.54948 | 0.0255718 | standard |
| 7.55929 | 0.640179 | standard |
| 7.5616 | 0.603808 | standard |
| 7.56898 | 0.562392 | standard |
| 7.57126 | 0.574773 | standard |
| 7.58093 | 0.0223528 | standard |
| 7.36875 | 0.197468 | standard |
| 7.37045 | 0.226204 | standard |
| 7.37719 | 0.615495 | standard |
| 7.37905 | 0.64499 | standard |
| 7.38583 | 0.784388 | standard |
| 7.38759 | 1.0 | standard |
| 7.38932 | 0.755765 | standard |
| 7.39616 | 0.677067 | standard |
| 7.39799 | 0.679665 | standard |
| 7.40472 | 0.273842 | standard |
| 7.40655 | 0.232603 | standard |
| 7.44622 | 0.0257129 | standard |
| 7.45632 | 0.776752 | standard |
| 7.45834 | 0.734739 | standard |
| 7.46497 | 0.629692 | standard |
| 7.46692 | 0.624352 | standard |
| 7.54985 | 0.0216153 | standard |
| 7.55999 | 0.732351 | standard |
| 7.56188 | 0.716629 | standard |
| 7.56867 | 0.659959 | standard |
| 7.57057 | 0.662719 | standard |
| 7.36933 | 0.204218 | standard |
| 7.37095 | 0.23174 | standard |
| 7.37741 | 0.628896 | standard |
| 7.37912 | 0.65757 | standard |
| 7.38546 | 0.702526 | standard |
| 7.38758 | 1.00011 | standard |
| 7.38971 | 0.675594 | standard |
| 7.39614 | 0.670277 | standard |
| 7.39789 | 0.681121 | standard |
| 7.40422 | 0.277441 | standard |
| 7.40597 | 0.238058 | standard |
| 7.44621 | 0.022195 | standard |
| 7.45657 | 0.777167 | standard |
| 7.45844 | 0.73879 | standard |
| 7.46481 | 0.642984 | standard |
| 7.46662 | 0.632952 | standard |
| 7.54994 | 0.0189099 | standard |
| 7.56024 | 0.736483 | standard |
| 7.56198 | 0.722504 | standard |
| 7.56847 | 0.655893 | standard |
| 7.57028 | 0.664575 | standard |
| 7.36991 | 0.259078 | standard |
| 7.37144 | 0.291479 | standard |
| 7.37761 | 0.792203 | standard |
| 7.37914 | 0.814468 | standard |
| 7.38534 | 0.8316 | standard |
| 7.38735 | 1.00034 | standard |
| 7.38995 | 0.778016 | standard |
| 7.39604 | 0.824791 | standard |
| 7.39779 | 0.834465 | standard |
| 7.40383 | 0.348664 | standard |
| 7.40536 | 0.304991 | standard |
| 7.45682 | 0.965563 | standard |
| 7.45849 | 0.92831 | standard |
| 7.46466 | 0.809965 | standard |
| 7.46632 | 0.789368 | standard |
| 7.56048 | 0.905351 | standard |
| 7.56214 | 0.895516 | standard |
| 7.56838 | 0.821949 | standard |
| 7.56997 | 0.83379 | standard |
| 7.3724 | 0.329851 | standard |
| 7.3733 | 0.352372 | standard |
| 7.37825 | 0.87573 | standard |
| 7.37934 | 0.883518 | standard |
| 7.3843 | 0.74502 | standard |
| 7.38551 | 0.71591 | standard |
| 7.38988 | 0.645868 | standard |
| 7.39108 | 0.700025 | standard |
| 7.39605 | 0.905158 | standard |
| 7.39714 | 0.918436 | standard |
| 7.40205 | 0.392501 | standard |
| 7.40312 | 0.360709 | standard |
| 7.4578 | 1.00024 | standard |
| 7.45907 | 0.979419 | standard |
| 7.46401 | 0.893686 | standard |
| 7.46514 | 0.876699 | standard |
| 7.56157 | 0.974325 | standard |
| 7.5627 | 0.972898 | standard |
| 7.56776 | 0.909637 | standard |
| 7.56889 | 0.907342 | standard |