Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

2-(Methoxymethyl)-1-methyl-1H-benzimidazole

Simulation outputs:

InChI=1S/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02548
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3
Note 1 24,25 missing (saturated?)
Note 2 14,15,16?17,18,19
Note 3 22?23
Note 4 21?20

Sample description:

Compound Type Concentration
2-(Methoxymethyl)-1-methyl-1H-benzimidazole 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

14 15 16 17 18 19 20 21 22 23 24 25
14 3.872 -14.0 -14.0 0 0 0 0 0 0 0 0 0
15 0 3.872 -14.0 0 0 0 0 0 0 0 0 0
16 0 0 3.872 0 0 0 0 0 0 0 0 0
17 0 0 0 3.437 -14.0 -14.0 0 0 0 0 0 0
18 0 0 0 0 3.437 -14.0 0 0 0 0 0 0
19 0 0 0 0 0 3.437 0 0 0 0 0 0
20 0 0 0 0 0 0 7.434 7.239 8.408 0 0 0
21 0 0 0 0 0 0 0 7.378 0 8.408 0 0
22 0 0 0 0 0 0 0 0 7.72 0 0 0
23 0 0 0 0 0 0 0 0 0 7.614 0 0
24 0 0 0 0 0 0 0 0 0 0 4.552 12.87
25 0 0 0 0 0 0 0 0 0 0 0 4.548

Spectra

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

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PPM Amplitude Peak Type
0.998763 standard
1.0 standard
0.646506 standard
0.0663403 standard
0.13043 standard
0.110881 standard
0.102191 standard
0.135467 standard
0.0748052 standard
0.177701 standard
0.159051 standard
0.175695 standard
0.159867 standard
0.999166 standard
1.0 standard
0.665409 standard
0.070543 standard
0.0792941 standard
0.343665 standard
0.347344 standard
0.248986 standard
0.0747561 standard
0.0466821 standard
0.999776 standard
1.0 standard
0.666774 standard
0.0175193 standard
0.104988 standard
0.108134 standard
0.137379 standard
0.264516 standard
0.226549 standard
0.127032 standard
0.172499 standard
0.0849221 standard
0.0564461 standard
0.063372 standard
0.999979 standard
1.0 standard
0.666877 standard
0.0199782 standard
0.119877 standard
0.149589 standard
0.225206 standard
0.0947 standard
0.162323 standard
0.106134 standard
0.199742 standard
0.083668 standard
0.0744772 standard
0.99928 standard
1.0 standard
0.667089 standard
0.021586 standard
0.117485 standard
0.162971 standard
0.200367 standard
0.0731404 standard
0.154604 standard
0.0838515 standard
0.183319 standard
0.072699 standard
0.0791614 standard
1.0 standard
0.999524 standard
0.66641 standard
0.023147 standard
0.109945 standard
0.174744 standard
0.172547 standard
0.173568 standard
0.062761 standard
0.042584 standard
0.151763 standard
0.0691201 standard
0.0683831 standard
0.111971 standard
0.158025 standard
0.0667241 standard
0.058292 standard
0.0842963 standard
0.999843 standard
1.0 standard
0.666883 standard
0.0401868 standard
0.118784 standard
0.213884 standard
0.144026 standard
0.0594238 standard
0.00441613 standard
0.0120692 standard
0.159459 standard
0.117709 standard
0.0172335 standard
0.156343 standard
0.119465 standard
0.00714713 standard
1.0 standard
0.999417 standard
0.664873 standard
0.051373 standard
0.131394 standard
0.139427 standard
0.122859 standard
0.143106 standard
0.0656627 standard
0.00393 standard
0.177634 standard
0.14272 standard
0.00477204 standard
0.174416 standard
0.144731 standard
1.0 standard
0.999303 standard
0.661459 standard
0.0582571 standard
0.131812 standard
0.124712 standard
0.111592 standard
0.140308 standard
0.0704408 standard
0.181385 standard
0.152786 standard
0.177499 standard
0.153772 standard
1.0 standard
0.999574 standard
0.65834 standard
0.0629771 standard
0.130586 standard
0.116664 standard
0.105774 standard
0.138294 standard
0.0727508 standard
0.179784 standard
0.157092 standard
0.176228 standard
0.157612 standard
0.999917 standard
1.0 standard
0.646577 standard
0.0663715 standard
0.130491 standard
0.110933 standard
0.102239 standard
0.13553 standard
0.0748391 standard
0.177783 standard
0.159124 standard
0.175776 standard
0.15994 standard
0.999192 standard
1.0 standard
0.639035 standard
0.068769 standard
0.12938 standard
0.107477 standard
0.0995765 standard
0.13535 standard
0.076082 standard
0.176901 standard
0.160466 standard
0.174384 standard
0.160786 standard
1.0 standard
0.999643 standard
0.635896 standard
0.0697915 standard
0.129297 standard
0.105888 standard
0.0985232 standard
0.133597 standard
0.076709 standard
0.176281 standard
0.160924 standard
0.174319 standard
0.161643 standard
0.999226 standard
1.0 standard
0.631153 standard
0.070628 standard
0.129448 standard
0.10455 standard
0.0975082 standard
0.132101 standard
0.077167 standard
0.175567 standard
0.161233 standard
0.173845 standard
0.161838 standard
0.999557 standard
1.0 standard
0.007168 standard
0.595158 standard
0.00737615 standard
0.0722661 standard
0.12956 standard
0.102513 standard
0.0963543 standard
0.13139 standard
0.078161 standard
0.175271 standard
0.16217 standard
0.17337 standard
0.162726 standard
0.99976 standard
1.0 standard
0.00957242 standard
0.588087 standard
0.00901912 standard
0.0730092 standard
0.129244 standard
0.10168 standard
0.0956789 standard
0.132384 standard
0.078616 standard
0.17471 standard
0.162531 standard
0.173657 standard
0.163536 standard
0.999584 standard
1.0 standard
0.00894338 standard
0.580508 standard
0.00929477 standard
0.0737051 standard
0.130893 standard
0.100799 standard
0.0950446 standard
0.129896 standard
0.0788959 standard
0.174215 standard
0.163054 standard
0.173296 standard
0.163279 standard
0.999306 standard
1.0 standard
0.0148092 standard
0.479795 standard
0.0150041 standard
0.076485 standard
0.128026 standard
0.0973224 standard
0.0930815 standard
0.130067 standard
0.0805379 standard
0.173382 standard
0.164439 standard
0.17166 standard
0.164461 standard
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