Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-[(3,4-Dichlorophenyl)sulfonyl]acetonitrile

Simulation outputs:

InChI=1S/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.14910
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2
Note 1 17,18 missing (saturated?)

Sample description:

Compound Type Concentration
2-[(3,4-Dichlorophenyl)sulfonyl]acetonitrile 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
15 7.952 9.057 0 0 2.532
16 0 7.9 0 0 0
17 0 0 4.53 13.53 0
18 0 0 0 4.54 0
19 0 0 0 0 8.248

Spectra

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

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PPM Amplitude Peak Type
0.0374841 standard
1.00004 standard
1.00004 standard
0.0374259 standard
0.266356 standard
0.466542 standard
0.269225 standard
0.267673 standard
0.155454 standard
0.155218 standard
0.413084 standard
0.413407 standard
1.0 standard
0.674745 standard
0.321849 standard
1.0 standard
0.0250251 standard
0.69802 standard
0.043359 standard
0.310631 standard
1.00002 standard
0.0316982 standard
0.701756 standard
0.0357971 standard
0.0143681 standard
0.299733 standard
1.00002 standard
0.035888 standard
0.689657 standard
0.0374305 standard
0.0117921 standard
0.297503 standard
0.280841 standard
1.0 standard
0.0404746 standard
0.666578 standard
0.0395681 standard
0.0101281 standard
0.296244 standard
0.278469 standard
1.0001 standard
0.0903026 standard
0.428658 standard
0.275921 standard
0.260105 standard
0.0531583 standard
0.0645837 standard
0.295546 standard
0.280612 standard
0.0115475 standard
1.00019 standard
0.0115235 standard
0.133273 standard
0.393799 standard
0.234508 standard
0.231791 standard
0.0772636 standard
0.0845844 standard
0.302272 standard
0.292804 standard
0.0167201 standard
1.0 standard
0.0167201 standard
0.169678 standard
0.387726 standard
0.226583 standard
0.224946 standard
0.0983797 standard
0.102247 standard
0.316192 standard
0.311899 standard
0.0249724 standard
1.0 standard
0.0250165 standard
0.212603 standard
0.414282 standard
0.240537 standard
0.237862 standard
0.124131 standard
0.124855 standard
0.353822 standard
0.353235 standard
0.0374831 standard
1.00004 standard
1.00004 standard
0.0374249 standard
0.266352 standard
0.46654 standard
0.269225 standard
0.267673 standard
0.155452 standard
0.155216 standard
0.413081 standard
0.413405 standard
0.0530463 standard
1.00003 standard
1.00003 standard
0.0530463 standard
0.319511 standard
0.516835 standard
0.297835 standard
0.297198 standard
0.186377 standard
0.185329 standard
0.470766 standard
0.470765 standard
0.0618247 standard
1.00042 standard
1.00042 standard
0.0619068 standard
0.344742 standard
0.54098 standard
0.312411 standard
0.31213 standard
0.200578 standard
0.199161 standard
0.498071 standard
0.498675 standard
0.0701981 standard
1.00001 standard
1.00001 standard
0.07011 standard
0.363496 standard
0.554768 standard
0.320033 standard
0.320098 standard
0.212586 standard
0.210991 standard
0.516004 standard
0.516712 standard
0.088229 standard
1.0015 standard
1.0015 standard
0.0883301 standard
0.399244 standard
0.582879 standard
0.334766 standard
0.335453 standard
0.233065 standard
0.230921 standard
0.553211 standard
0.553211 standard
0.0972407 standard
1.00097 standard
1.00097 standard
0.0971346 standard
0.414217 standard
0.591808 standard
0.338536 standard
0.339658 standard
0.240653 standard
0.238092 standard
0.566421 standard
0.565338 standard
0.106708 standard
1.00054 standard
1.00054 standard
0.106708 standard
0.428207 standard
0.6026 standard
0.346532 standard
0.347814 standard
0.248633 standard
0.245892 standard
0.577063 standard
0.577063 standard
0.162066 standard
1.00004 standard
1.00004 standard
0.162066 standard
0.492375 standard
0.63944 standard
0.36841 standard
0.3707 standard
0.287975 standard
0.284577 standard
0.633095 standard
0.633095 standard
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