Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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N-(4-chlorophenethyl)hydrazine-1-carbothioamide

Simulation outputs:

InChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05816
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
Note 1 21,22?19,20
Note 2 17,18?15,16

Sample description:

Compound Type Concentration
N-(4-chlorophenethyl)hydrazine-1-carbothioamide Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22
15 7.27 1.5 7.325 0 0 0 0 0
16 0 7.27 0 7.325 0 0 0 0
17 0 0 7.363 1.5 0 0 0 0
18 0 0 0 7.363 0 0 0 0
19 0 0 0 0 2.901 -14.0 7.375 7.375
20 0 0 0 0 0 2.901 7.375 7.375
21 0 0 0 0 0 0 3.772 -14.0
22 0 0 0 0 0 0 0 3.772

Spectra

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PPM Amplitude Peak Type
0.512627 standard
1.00085 standard
0.513788 standard
0.513933 standard
0.998256 standard
0.512487 standard
0.742387 standard
0.952315 standard
0.950629 standard
0.743958 standard
0.0655911 standard
0.0722901 standard
0.213147 standard
0.17839 standard
0.178406 standard
0.212952 standard
0.0723161 standard
0.0656201 standard
0.0433271 standard
1.0 standard
0.0437431 standard
0.138061 standard
0.357402 standard
0.257657 standard
0.257675 standard
0.356719 standard
0.138072 standard
0.096155 standard
1.0 standard
0.999768 standard
0.096476 standard
0.213704 standard
0.51203 standard
0.3346 standard
0.33462 standard
0.510785 standard
0.213706 standard
0.167035 standard
1.0 standard
1.0 standard
0.16699 standard
0.242939 standard
0.569087 standard
0.36029 standard
0.360313 standard
0.567624 standard
0.242937 standard
0.201798 standard
0.99918 standard
1.00001 standard
0.201854 standard
0.26892 standard
0.61651 standard
0.379218 standard
0.380168 standard
0.614861 standard
0.268913 standard
0.235067 standard
0.999989 standard
1.0 standard
0.23529 standard
0.402422 standard
0.849543 standard
0.471267 standard
0.471313 standard
0.846997 standard
0.402385 standard
0.476403 standard
0.999801 standard
1.00004 standard
0.477129 standard
0.468257 standard
0.947527 standard
0.509623 standard
0.509695 standard
0.944686 standard
0.468193 standard
0.611177 standard
1.00006 standard
0.998934 standard
0.611567 standard
0.496931 standard
0.997432 standard
0.522269 standard
0.522367 standard
0.994378 standard
0.49684 standard
0.691867 standard
1.00025 standard
1.00023 standard
0.691893 standard
0.507778 standard
1.0 standard
0.513268 standard
0.513389 standard
0.996995 standard
0.507664 standard
0.719679 standard
0.971323 standard
0.968841 standard
0.721123 standard
0.51274 standard
1.00085 standard
0.513902 standard
0.514046 standard
0.998257 standard
0.512601 standard
0.742424 standard
0.952739 standard
0.951209 standard
0.743833 standard
0.51196 standard
1.00116 standard
0.510031 standard
0.5102 standard
0.997636 standard
0.511799 standard
0.752661 standard
0.932552 standard
0.9366 standard
0.7525 standard
0.51195 standard
1.00133 standard
0.511599 standard
0.511776 standard
0.997285 standard
0.511777 standard
0.762038 standard
0.926102 standard
0.930568 standard
0.757162 standard
0.511368 standard
1.00037 standard
0.511178 standard
0.511465 standard
0.999965 standard
0.511084 standard
0.761394 standard
0.924799 standard
0.925221 standard
0.765636 standard
0.510295 standard
1.0 standard
0.510294 standard
0.51051 standard
0.998016 standard
0.510087 standard
0.770583 standard
0.918123 standard
0.918245 standard
0.770447 standard
0.511392 standard
1.0 standard
0.51006 standard
0.510285 standard
0.997783 standard
0.511172 standard
0.775612 standard
0.909468 standard
0.917441 standard
0.775955 standard
0.511426 standard
1.0 standard
0.50996 standard
0.510198 standard
0.997541 standard
0.511194 standard
0.777937 standard
0.908954 standard
0.901423 standard
0.781278 standard
0.511333 standard
1.0 standard
0.508927 standard
0.509236 standard
0.995796 standard
0.511033 standard
0.798239 standard
0.896696 standard
0.88647 standard
0.79778 standard
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