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)

Methyl isoquinoline-3-carboxylate

Simulation outputs:

InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01615
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
Note 1 22?23
Note 2 21?20
Note 3 18?19

Sample description:

Compound Type Concentration
Methyl isoquinoline-3-carboxylate 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 23
15 4.039 -14.0 -14.0 0 0 0 0 0 0
16 0 4.039 -14.0 0 0 0 0 0 0
17 0 0 4.039 0 0 0 0 0 0
18 0 0 0 7.895 6.836 8.461 0 0 0
19 0 0 0 0 7.945 0 8.461 0 0
20 0 0 0 0 0 8.144 0 0 0
21 0 0 0 0 0 0 8.236 0 0
22 0 0 0 0 0 0 0 8.441 0
23 0 0 0 0 0 0 0 0 8.715

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
0.0660327 standard
0.11828 standard
0.113493 standard
0.104969 standard
0.125387 standard
0.0741708 standard
0.178347 standard
0.160075 standard
0.175074 standard
0.160158 standard
0.333352 standard
0.333323 standard
1.0 standard
0.0732551 standard
0.0771851 standard
0.354756 standard
0.341921 standard
0.257957 standard
0.0927321 standard
0.351897 standard
0.338142 standard
1.0 standard
0.0190931 standard
0.107644 standard
0.100928 standard
0.135007 standard
0.260099 standard
0.202632 standard
0.189905 standard
0.109018 standard
0.0646663 standard
0.072507 standard
0.339185 standard
0.335465 standard
1.0 standard
0.0211242 standard
0.125677 standard
0.138515 standard
0.234921 standard
0.0759216 standard
0.162339 standard
0.114114 standard
0.184404 standard
0.0892433 standard
0.0777642 standard
0.0215291 standard
0.336281 standard
0.334439 standard
1.0 standard
0.0221743 standard
0.125431 standard
0.146256 standard
0.216453 standard
0.0698509 standard
0.04606 standard
0.154215 standard
0.104849 standard
0.205974 standard
0.0852933 standard
0.0816413 standard
0.335706 standard
0.33429 standard
1.0 standard
0.023473 standard
0.120305 standard
0.15789 standard
0.193004 standard
0.0598733 standard
0.0397385 standard
0.150646 standard
0.0840665 standard
0.198482 standard
0.0738905 standard
0.0852532 standard
0.335223 standard
0.334097 standard
1.0 standard
0.0394037 standard
0.11372 standard
0.208312 standard
0.141595 standard
0.0571972 standard
0.015643 standard
0.152743 standard
0.113268 standard
0.0233712 standard
0.150659 standard
0.115201 standard
0.0102712 standard
0.333764 standard
0.333496 standard
1.0 standard
0.0504537 standard
0.120703 standard
0.155831 standard
0.144391 standard
0.136344 standard
0.0647943 standard
0.00520737 standard
0.173108 standard
0.139315 standard
0.00682504 standard
0.168152 standard
0.140778 standard
0.333453 standard
0.333335 standard
1.0 standard
0.0578366 standard
0.119677 standard
0.127098 standard
0.114847 standard
0.132008 standard
0.0696405 standard
0.179777 standard
0.153134 standard
0.175711 standard
0.153059 standard
0.333322 standard
0.333256 standard
1.0 standard
0.0627083 standard
0.119083 standard
0.119344 standard
0.108308 standard
0.128616 standard
0.0724204 standard
0.179571 standard
0.157923 standard
0.176566 standard
0.157308 standard
0.333394 standard
0.33337 standard
1.0 standard
0.0660318 standard
0.118264 standard
0.113505 standard
0.10497 standard
0.125389 standard
0.0741468 standard
0.178345 standard
0.160048 standard
0.175045 standard
0.16017 standard
0.333329 standard
0.3333 standard
1.0 standard
0.0689987 standard
0.116909 standard
0.101415 standard
0.108795 standard
0.101903 standard
0.123235 standard
0.0755485 standard
0.176604 standard
0.161664 standard
0.174342 standard
0.161933 standard
0.333234 standard
0.333212 standard
1.0 standard
0.070043 standard
0.117223 standard
0.102372 standard
0.107297 standard
0.100713 standard
0.122731 standard
0.0761566 standard
0.175472 standard
0.162353 standard
0.17432 standard
0.162715 standard
0.333318 standard
0.333298 standard
1.0 standard
0.0709334 standard
0.116376 standard
0.102468 standard
0.105795 standard
0.0996554 standard
0.122404 standard
0.0768146 standard
0.175401 standard
0.16271 standard
0.173978 standard
0.163081 standard
0.333359 standard
0.333342 standard
1.0 standard
0.0726346 standard
0.116552 standard
0.104597 standard
0.103399 standard
0.0986702 standard
0.101124 standard
0.119525 standard
0.0770416 standard
0.174953 standard
0.163558 standard
0.172112 standard
0.164987 standard
0.333307 standard
0.33329 standard
1.0 standard
0.07311 standard
0.11572 standard
0.103829 standard
0.102295 standard
0.097855 standard
0.101849 standard
0.119312 standard
0.0775976 standard
0.174207 standard
0.163488 standard
0.172257 standard
0.165496 standard
0.333241 standard
0.333229 standard
1.0 standard
0.0745595 standard
0.11647 standard
0.104392 standard
0.101027 standard
0.0972366 standard
0.102884 standard
0.119312 standard
0.0779545 standard
0.172604 standard
0.16552 standard
0.172125 standard
0.165813 standard
0.333453 standard
0.333443 standard
1.0 standard
0.0776794 standard
0.115464 standard
0.105015 standard
0.096487 standard
0.0954746 standard
0.102656 standard
0.115163 standard
0.0790034 standard
0.170889 standard
0.167334 standard
0.169388 standard
0.168058 standard
0.333399 standard
0.333393 standard
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