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)

(6-Fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride

Simulation outputs:

InChI=1S/C9H10FNO2.ClH/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;/h1-2H,3-5,11H2;1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04485
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10FNO2.ClH/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;/h1-2H,3-5,11H2;1H
Note 1 18,19?20,21?16,17
Note 2 14?15
Additional coupling constants
Spin Coupling constant
14 8.778
15 8.230

Sample description:

Compound Type Concentration
(6-Fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride 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
14 7.078 1.918 0 0 0 0 0 0
15 0 6.972 0 0 0 0 0 0
16 0 0 3.695 -14.0 0 0 0 0
17 0 0 0 3.695 0 0 0 0
18 0 0 0 0 5.346 -14.0 0 0
19 0 0 0 0 0 5.346 0 0
20 0 0 0 0 0 0 4.969 -14.0
21 0 0 0 0 0 0 0 4.969

Spectra

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PPM Amplitude Peak Type
3.69468 1.0 standard
4.96923 0.99932 standard
5.34594 0.999641 standard
6.96384 0.152377 standard
6.96667 0.157471 standard
6.97753 0.1538 standard
6.98038 0.155679 standard
7.0694 0.155465 standard
7.07223 0.153355 standard
7.08401 0.156488 standard
7.08685 0.151739 standard
3.69468 0.995568 standard
4.96923 0.999614 standard
5.34593 1.0 standard
6.88734 0.193268 standard
6.95082 0.199006 standard
7.04683 0.129899 standard
7.09471 0.191259 standard
7.16767 0.185061 standard
7.21 0.108483 standard
3.69468 0.99827 standard
4.96923 0.999511 standard
5.34594 1.0 standard
6.89052 0.124387 standard
6.91599 0.173902 standard
6.99446 0.201767 standard
7.0219 0.23179 standard
7.05284 0.195324 standard
7.13773 0.169803 standard
7.16702 0.118423 standard
3.69468 0.999056 standard
4.96923 1.0 standard
5.34594 0.999752 standard
6.91022 0.129316 standard
6.93035 0.16751 standard
7.01316 0.283795 standard
7.03385 0.286064 standard
7.12269 0.164633 standard
7.1446 0.125486 standard
3.69468 0.998881 standard
4.96923 0.99984 standard
5.34594 1.0 standard
6.91698 0.131492 standard
6.93507 0.165784 standard
7.02404 0.30303 standard
7.11763 0.163045 standard
7.13718 0.127922 standard
3.69468 0.999681 standard
4.96923 1.0 standard
5.34594 0.999977 standard
6.92248 0.133483 standard
6.93882 0.164704 standard
7.02398 0.303307 standard
7.11367 0.162153 standard
7.13119 0.13028 standard
3.69468 0.999634 standard
4.96923 0.999487 standard
5.34594 1.0 standard
6.94728 0.143448 standard
6.95563 0.160289 standard
6.98823 0.144943 standard
6.99687 0.159261 standard
7.0521 0.159514 standard
7.06058 0.145098 standard
7.09583 0.15828 standard
7.10458 0.141426 standard
3.69468 0.999606 standard
4.96923 1.0 standard
5.34594 0.999491 standard
6.95552 0.146635 standard
6.96126 0.158536 standard
6.98286 0.147862 standard
6.98872 0.156649 standard
7.06076 0.157618 standard
7.06637 0.148709 standard
7.08994 0.15784 standard
7.09566 0.146291 standard
3.69468 0.999955 standard
4.96923 0.999993 standard
5.34594 1.0 standard
6.95974 0.149682 standard
6.96396 0.158592 standard
6.98025 0.150904 standard
6.98454 0.156674 standard
7.06502 0.15588 standard
7.06937 0.149758 standard
7.08691 0.156582 standard
7.09132 0.147723 standard
3.69468 0.999846 standard
4.96923 0.999959 standard
5.34594 1.0 standard
6.96222 0.151996 standard
6.96556 0.158027 standard
6.97864 0.153331 standard
6.98201 0.156225 standard
7.06766 0.155109 standard
7.07113 0.151932 standard
7.08519 0.156073 standard
7.08868 0.150181 standard
3.69468 0.999894 standard
4.96923 0.999629 standard
5.34594 1.0 standard
6.96384 0.152435 standard
6.96667 0.157525 standard
6.97753 0.153852 standard
6.98038 0.155725 standard
7.0694 0.155631 standard
7.07223 0.153467 standard
7.08401 0.156649 standard
7.08685 0.151842 standard
3.69468 0.999604 standard
4.96923 1.0 standard
5.34594 0.999692 standard
6.96498 0.153073 standard
6.96748 0.155253 standard
6.97672 0.154721 standard
6.97922 0.153576 standard
7.07061 0.153329 standard
7.07311 0.154074 standard
7.08314 0.154619 standard
7.08564 0.152655 standard
3.69468 1.0 standard
4.96923 0.99953 standard
5.34594 0.999078 standard
6.96546 0.153412 standard
6.96778 0.155567 standard
6.97642 0.155045 standard
6.97874 0.153901 standard
7.07112 0.153619 standard
7.07344 0.154448 standard
7.08281 0.154914 standard
7.08513 0.153036 standard
3.69468 1.0 standard
4.96923 0.999286 standard
5.34594 0.999777 standard
6.9659 0.154311 standard
6.96802 0.156427 standard
6.97617 0.155906 standard
6.9783 0.154795 standard
7.07158 0.15447 standard
7.07371 0.155286 standard
7.08254 0.155727 standard
7.08467 0.153921 standard
3.69468 0.999727 standard
4.96923 1.0 standard
5.34594 0.999381 standard
6.96655 0.153187 standard
6.96852 0.155237 standard
6.97568 0.154892 standard
6.97765 0.153527 standard
7.07227 0.153205 standard
7.07424 0.154259 standard
7.08201 0.154579 standard
7.08398 0.152828 standard
3.69468 0.999764 standard
4.96923 1.0 standard
5.34594 0.999699 standard
6.96689 0.156758 standard
6.96865 0.158325 standard
6.97554 0.15835 standard
6.97731 0.156749 standard
7.07263 0.156376 standard
7.07439 0.157653 standard
7.08186 0.157686 standard
7.08362 0.156325 standard
3.69468 1.0 standard
4.96923 0.99881 standard
5.34594 0.999608 standard
6.9672 0.156681 standard
6.96888 0.158333 standard
6.97542 0.158333 standard
6.97709 0.156696 standard
7.07284 0.153936 standard
7.07464 0.155387 standard
7.08161 0.155377 standard
7.08341 0.15393 standard
3.69468 1.0 standard
4.96923 0.99982 standard
5.34594 0.999898 standard
6.96832 0.155491 standard
6.96965 0.157151 standard
6.97464 0.157146 standard
6.97597 0.155504 standard
7.07414 0.155124 standard
7.07547 0.15651 standard
7.08088 0.156497 standard
7.08222 0.15513 standard
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