(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02270 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3 | |
| Note 1 | aromatic contaminates |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine | 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 | 22 | 23 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 1.493 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 1.493 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 1.493 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 1.493 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 1.493 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 1.493 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 6.935 | 7.88 | 7.88 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.155 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.295 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.104 | -14.0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.104 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.134 | -14.0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.134 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333318 | standard |
| 4.13448 | 0.333317 | standard |
| 6.92192 | 0.0395138 | standard |
| 6.935 | 0.0844 | standard |
| 6.94809 | 0.0471057 | standard |
| 7.14915 | 0.0896053 | standard |
| 7.16228 | 0.0797713 | standard |
| 7.2887 | 0.0873473 | standard |
| 7.30179 | 0.0821054 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.334381 | standard |
| 4.13448 | 0.334246 | standard |
| 6.69333 | 0.0132381 | standard |
| 6.87385 | 0.0446173 | standard |
| 7.05996 | 0.148281 | standard |
| 7.10724 | 0.14329 | standard |
| 7.22477 | 0.11092 | standard |
| 7.24838 | 0.108704 | standard |
| 7.4287 | 0.0334291 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.334045 | standard |
| 4.13448 | 0.333985 | standard |
| 6.78067 | 0.018027 | standard |
| 6.90611 | 0.0623352 | standard |
| 7.03146 | 0.0974418 | standard |
| 7.11143 | 0.121418 | standard |
| 7.24132 | 0.129649 | standard |
| 7.37088 | 0.0504853 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333814 | standard |
| 4.13448 | 0.33378 | standard |
| 6.82264 | 0.022021 | standard |
| 6.9184 | 0.0707326 | standard |
| 7.01378 | 0.0795103 | standard |
| 7.11791 | 0.116163 | standard |
| 7.21357 | 0.0594326 | standard |
| 7.25442 | 0.10518 | standard |
| 7.34962 | 0.0605132 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333681 | standard |
| 4.13448 | 0.333654 | standard |
| 6.83629 | 0.023593 | standard |
| 6.92181 | 0.073415 | standard |
| 7.00711 | 0.074972 | standard |
| 7.05804 | 0.00937013 | standard |
| 7.12093 | 0.113895 | standard |
| 7.20635 | 0.0584082 | standard |
| 7.25806 | 0.102921 | standard |
| 7.3431 | 0.063768 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333757 | standard |
| 4.13448 | 0.333735 | standard |
| 6.84701 | 0.0249841 | standard |
| 6.9243 | 0.075294 | standard |
| 7.00145 | 0.0713981 | standard |
| 7.12352 | 0.111815 | standard |
| 7.20081 | 0.0592801 | standard |
| 7.26118 | 0.101435 | standard |
| 7.33792 | 0.0660522 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333256 | standard |
| 4.13448 | 0.333251 | standard |
| 6.89337 | 0.032657 | standard |
| 6.93253 | 0.0822243 | standard |
| 6.97168 | 0.0564086 | standard |
| 7.13765 | 0.0994045 | standard |
| 7.1769 | 0.0706639 | standard |
| 7.27671 | 0.0939023 | standard |
| 7.31576 | 0.0759467 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333205 | standard |
| 4.13448 | 0.333203 | standard |
| 6.90784 | 0.0357989 | standard |
| 6.93406 | 0.0835477 | standard |
| 6.96028 | 0.0516786 | standard |
| 7.1432 | 0.0945343 | standard |
| 7.16942 | 0.0752538 | standard |
| 7.28251 | 0.0908662 | standard |
| 7.30868 | 0.0789219 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333269 | standard |
| 4.13448 | 0.333268 | standard |
| 6.91498 | 0.0375329 | standard |
| 6.93461 | 0.084025 | standard |
| 6.95423 | 0.0494747 | standard |
| 7.14612 | 0.0920846 | standard |
| 7.1658 | 0.0775164 | standard |
| 7.28558 | 0.0892652 | standard |
| 7.30521 | 0.0802842 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.33342 | standard |
| 4.13448 | 0.333419 | standard |
| 6.91914 | 0.0385608 | standard |
| 6.9349 | 0.08422 | standard |
| 6.95057 | 0.0481546 | standard |
| 7.14796 | 0.0905663 | standard |
| 7.16367 | 0.0788344 | standard |
| 7.28741 | 0.0882913 | standard |
| 7.30318 | 0.0811214 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333306 | standard |
| 4.13448 | 0.333306 | standard |
| 6.92192 | 0.0395148 | standard |
| 6.935 | 0.084433 | standard |
| 6.94809 | 0.0470827 | standard |
| 7.14915 | 0.0895913 | standard |
| 7.16228 | 0.0797919 | standard |
| 7.2887 | 0.0873393 | standard |
| 7.30179 | 0.0821204 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333363 | standard |
| 4.13448 | 0.333362 | standard |
| 6.9239 | 0.0399818 | standard |
| 6.9351 | 0.084508 | standard |
| 6.9463 | 0.0465167 | standard |
| 7.15004 | 0.0888293 | standard |
| 7.16134 | 0.0805324 | standard |
| 7.2896 | 0.0869113 | standard |
| 7.3008 | 0.0824874 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.33342 | standard |
| 4.13448 | 0.333419 | standard |
| 6.92459 | 0.0402188 | standard |
| 6.9351 | 0.084471 | standard |
| 6.94561 | 0.0462147 | standard |
| 7.15044 | 0.0886123 | standard |
| 7.16095 | 0.0807304 | standard |
| 7.28999 | 0.0867963 | standard |
| 7.3005 | 0.0825374 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333413 | standard |
| 4.13448 | 0.333413 | standard |
| 6.92529 | 0.0410788 | standard |
| 6.93515 | 0.0843885 | standard |
| 6.94501 | 0.0453327 | standard |
| 7.15073 | 0.0883483 | standard |
| 7.16055 | 0.0809924 | standard |
| 7.29029 | 0.0852443 | standard |
| 7.3001 | 0.0840884 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333345 | standard |
| 4.13448 | 0.333345 | standard |
| 6.92648 | 0.0415108 | standard |
| 6.9352 | 0.08439 | standard |
| 6.94392 | 0.0451147 | standard |
| 7.15123 | 0.0877463 | standard |
| 7.15995 | 0.0816294 | standard |
| 7.29079 | 0.0851683 | standard |
| 7.29956 | 0.0840012 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333243 | standard |
| 4.13448 | 0.333242 | standard |
| 6.92687 | 0.0415777 | standard |
| 6.9352 | 0.084782 | standard |
| 6.94353 | 0.0447027 | standard |
| 7.15143 | 0.0872793 | standard |
| 7.15976 | 0.0821584 | standard |
| 7.29108 | 0.0851633 | standard |
| 7.29931 | 0.0842154 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333388 | standard |
| 4.13448 | 0.333388 | standard |
| 6.92737 | 0.0416758 | standard |
| 6.9352 | 0.084584 | standard |
| 6.94313 | 0.0446907 | standard |
| 7.15163 | 0.0872113 | standard |
| 7.15956 | 0.0820733 | standard |
| 7.29128 | 0.0851253 | standard |
| 7.29911 | 0.0842203 | standard |
| 1.49275 | 1.0 | standard |
| 3.10383 | 0.333587 | standard |
| 4.13448 | 0.333587 | standard |
| 6.92925 | 0.0428888 | standard |
| 6.9353 | 0.084538 | standard |
| 6.94135 | 0.0434048 | standard |
| 7.15252 | 0.0851913 | standard |
| 7.15857 | 0.0839863 | standard |
| 7.29217 | 0.0846263 | standard |
| 7.29822 | 0.0845483 | standard |