(6-Fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride
Simulation outputs:
|
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 |
|
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 |
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
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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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 |