Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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Download entry NMReDATA

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-methyl-N-phenylthiourea

Simulation outputs:

InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02513
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)
Note 1 None

Sample description:

Compound Type Concentration
N-methyl-N-phenylthiourea 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

12 13 14 15 16 17 18 19
12 3.531 -14.0 -14.0 0 0 0 0 0
13 0 3.531 -14.0 0 0 0 0 0
14 0 0 3.531 0 0 0 0 0
15 0 0 0 7.459 7.441 7.441 0 0
16 0 0 0 0 7.529 1.5 8.352 0
17 0 0 0 0 0 7.529 0.5 8.352
18 0 0 0 0 0 0 7.331 1.5
19 0 0 0 0 0 0 0 7.331

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
1.0 standard
0.25231 standard
0.288937 standard
0.0620384 standard
0.136535 standard
0.120276 standard
0.172048 standard
0.23175 standard
0.103816 standard
1.0 standard
0.0520041 standard
0.592458 standard
0.700127 standard
1.0 standard
0.0751402 standard
0.337599 standard
0.505972 standard
0.0877861 standard
0.0135161 standard
1.0 standard
0.0979442 standard
0.0809631 standard
0.279943 standard
0.450999 standard
0.112511 standard
0.0343991 standard
0.0185161 standard
1.0 standard
0.110143 standard
0.278882 standard
0.134361 standard
0.42472 standard
0.120898 standard
0.0366242 standard
0.020848 standard
1.0 standard
0.120947 standard
0.270171 standard
0.113434 standard
0.415569 standard
0.127564 standard
0.0379923 standard
0.0231271 standard
1.0 standard
0.192687 standard
0.28139 standard
0.0114251 standard
0.0358637 standard
0.080018 standard
0.0763271 standard
0.20777 standard
0.250384 standard
0.171074 standard
0.0547423 standard
1.0 standard
0.22514 standard
0.292227 standard
0.0437367 standard
0.0972159 standard
0.152366 standard
0.203608 standard
0.206512 standard
0.0722837 standard
1.0 standard
0.24016 standard
0.292834 standard
0.0522539 standard
0.116544 standard
0.137653 standard
0.186926 standard
0.22285 standard
0.0872122 standard
1.0 standard
0.247356 standard
0.291918 standard
0.0579898 standard
0.127621 standard
0.127684 standard
0.178655 standard
0.229695 standard
0.0973931 standard
1.0 standard
0.252461 standard
0.289296 standard
0.0620404 standard
0.136716 standard
0.120279 standard
0.17205 standard
0.231865 standard
0.10396 standard
1.0 standard
0.255875 standard
0.287153 standard
0.0650023 standard
0.142795 standard
0.115084 standard
0.168124 standard
0.235437 standard
0.11013 standard
1.0 standard
0.258377 standard
0.285801 standard
0.0662071 standard
0.146419 standard
0.113113 standard
0.166951 standard
0.234969 standard
0.113224 standard
1.0 standard
0.260691 standard
0.286674 standard
0.067274 standard
0.149465 standard
0.111051 standard
0.163961 standard
0.235219 standard
0.113472 standard
1.0 standard
0.263861 standard
0.283463 standard
0.0692428 standard
0.151625 standard
0.10837 standard
0.162051 standard
0.235811 standard
0.117469 standard
1.0 standard
0.264382 standard
0.283115 standard
0.0699394 standard
0.154417 standard
0.106937 standard
0.15827 standard
0.2377 standard
0.120104 standard
1.0 standard
0.26563 standard
0.280931 standard
0.0707646 standard
0.155386 standard
0.105813 standard
0.157582 standard
0.238064 standard
0.120357 standard
1.0 standard
0.268925 standard
0.279453 standard
0.0742186 standard
0.160044 standard
0.10124 standard
0.154364 standard
0.242202 standard
0.12743 standard
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