Methyl isoquinoline-3-carboxylate
Simulation outputs:
|
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 |
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 |
|---|---|---|
| 4.03896 | 1.0 | standard |
| 7.88195 | 0.0660327 | standard |
| 7.89348 | 0.11828 | standard |
| 7.90722 | 0.113493 | standard |
| 7.93332 | 0.104969 | standard |
| 7.94705 | 0.125387 | standard |
| 7.95859 | 0.0741708 | standard |
| 8.13761 | 0.178347 | standard |
| 8.15154 | 0.160075 | standard |
| 8.22891 | 0.175074 | standard |
| 8.24284 | 0.160158 | standard |
| 8.44065 | 0.333352 | standard |
| 8.715 | 0.333323 | standard |
| 4.03896 | 1.0 | standard |
| 7.79004 | 0.0732551 | standard |
| 7.8431 | 0.0771851 | standard |
| 7.99354 | 0.354756 | standard |
| 8.07225 | 0.341921 | standard |
| 8.15873 | 0.257957 | standard |
| 8.31146 | 0.0927321 | standard |
| 8.44044 | 0.351897 | standard |
| 8.71497 | 0.338142 | standard |
| 4.03896 | 1.0 | standard |
| 7.74679 | 0.0190931 | standard |
| 7.8401 | 0.107644 | standard |
| 7.88628 | 0.100928 | standard |
| 7.92096 | 0.135007 | standard |
| 7.96978 | 0.260099 | standard |
| 8.08998 | 0.202632 | standard |
| 8.17824 | 0.189905 | standard |
| 8.24038 | 0.109018 | standard |
| 8.30085 | 0.0646663 | standard |
| 8.3245 | 0.072507 | standard |
| 8.44063 | 0.339185 | standard |
| 8.71499 | 0.335465 | standard |
| 4.03896 | 1.0 | standard |
| 7.78319 | 0.0211242 | standard |
| 7.86302 | 0.125677 | standard |
| 7.91804 | 0.138515 | standard |
| 7.9578 | 0.234921 | standard |
| 8.03691 | 0.0759216 | standard |
| 8.10255 | 0.162339 | standard |
| 8.15443 | 0.114114 | standard |
| 8.1935 | 0.184404 | standard |
| 8.24539 | 0.0892433 | standard |
| 8.29765 | 0.0777642 | standard |
| 8.33834 | 0.0215291 | standard |
| 8.44065 | 0.336281 | standard |
| 8.715 | 0.334439 | standard |
| 4.03896 | 1.0 | standard |
| 7.79569 | 0.0221743 | standard |
| 7.87036 | 0.125431 | standard |
| 7.91657 | 0.146256 | standard |
| 7.95461 | 0.216453 | standard |
| 8.02838 | 0.0698509 | standard |
| 8.06683 | 0.04606 | standard |
| 8.10646 | 0.154215 | standard |
| 8.15477 | 0.104849 | standard |
| 8.19762 | 0.205974 | standard |
| 8.2424 | 0.0852933 | standard |
| 8.28942 | 0.0816413 | standard |
| 8.44065 | 0.335706 | standard |
| 8.715 | 0.33429 | standard |
| 4.03896 | 1.0 | standard |
| 7.80576 | 0.023473 | standard |
| 7.8771 | 0.120305 | standard |
| 7.91525 | 0.15789 | standard |
| 7.95179 | 0.193004 | standard |
| 8.02162 | 0.0598733 | standard |
| 8.07371 | 0.0397385 | standard |
| 8.10976 | 0.150646 | standard |
| 8.15703 | 0.0840665 | standard |
| 8.19801 | 0.198482 | standard |
| 8.23806 | 0.0738905 | standard |
| 8.28302 | 0.0852532 | standard |
| 8.44065 | 0.335223 | standard |
| 8.715 | 0.334097 | standard |
| 4.03896 | 1.0 | standard |
| 7.85185 | 0.0394037 | standard |
| 7.88536 | 0.11372 | standard |
| 7.91887 | 0.208312 | standard |
| 7.95224 | 0.141595 | standard |
| 7.98557 | 0.0571972 | standard |
| 8.09904 | 0.015643 | standard |
| 8.12591 | 0.152743 | standard |
| 8.16644 | 0.113268 | standard |
| 8.19014 | 0.0233712 | standard |
| 8.21694 | 0.150659 | standard |
| 8.25744 | 0.115201 | standard |
| 8.28379 | 0.0102712 | standard |
| 8.44065 | 0.333764 | standard |
| 8.715 | 0.333496 | standard |
| 4.03896 | 1.0 | standard |
| 7.86729 | 0.0504537 | standard |
| 7.89014 | 0.120703 | standard |
| 7.91702 | 0.155831 | standard |
| 7.92204 | 0.144391 | standard |
| 7.94942 | 0.136344 | standard |
| 7.97215 | 0.0647943 | standard |
| 8.10238 | 0.00520737 | standard |
| 8.13177 | 0.173108 | standard |
| 8.15862 | 0.139315 | standard |
| 8.19326 | 0.00682504 | standard |
| 8.22292 | 0.168152 | standard |
| 8.24982 | 0.140778 | standard |
| 8.44065 | 0.333453 | standard |
| 8.715 | 0.333335 | standard |
| 4.03896 | 1.0 | standard |
| 7.87473 | 0.0578366 | standard |
| 7.89197 | 0.119677 | standard |
| 7.91216 | 0.127098 | standard |
| 7.9279 | 0.114847 | standard |
| 7.94817 | 0.132008 | standard |
| 7.96532 | 0.0696405 | standard |
| 8.13458 | 0.179777 | standard |
| 8.15507 | 0.153134 | standard |
| 8.22583 | 0.175711 | standard |
| 8.24633 | 0.153059 | standard |
| 8.44065 | 0.333322 | standard |
| 8.715 | 0.333256 | standard |
| 4.03896 | 1.0 | standard |
| 7.87908 | 0.0627083 | standard |
| 7.89292 | 0.119083 | standard |
| 7.9093 | 0.119344 | standard |
| 7.9311 | 0.108308 | standard |
| 7.94748 | 0.128616 | standard |
| 7.96126 | 0.0724204 | standard |
| 8.1364 | 0.179571 | standard |
| 8.15296 | 0.157923 | standard |
| 8.22765 | 0.176566 | standard |
| 8.24426 | 0.157308 | standard |
| 8.44065 | 0.333394 | standard |
| 8.715 | 0.33337 | standard |
| 4.03896 | 1.0 | standard |
| 7.88195 | 0.0660318 | standard |
| 7.89348 | 0.118264 | standard |
| 7.90722 | 0.113505 | standard |
| 7.93332 | 0.10497 | standard |
| 7.94705 | 0.125389 | standard |
| 7.95859 | 0.0741468 | standard |
| 8.13761 | 0.178345 | standard |
| 8.15154 | 0.160048 | standard |
| 8.22891 | 0.175045 | standard |
| 8.24285 | 0.16017 | standard |
| 8.44065 | 0.333329 | standard |
| 8.715 | 0.3333 | standard |
| 4.03896 | 1.0 | standard |
| 7.88398 | 0.0689987 | standard |
| 7.89385 | 0.116909 | standard |
| 7.89544 | 0.101415 | standard |
| 7.90563 | 0.108795 | standard |
| 7.93496 | 0.101903 | standard |
| 7.94682 | 0.123235 | standard |
| 7.95666 | 0.0755485 | standard |
| 8.13858 | 0.176604 | standard |
| 8.1505 | 0.161664 | standard |
| 8.22986 | 0.174342 | standard |
| 8.2418 | 0.161933 | standard |
| 8.44065 | 0.333234 | standard |
| 8.715 | 0.333212 | standard |
| 4.03896 | 1.0 | standard |
| 7.88477 | 0.070043 | standard |
| 7.89399 | 0.117223 | standard |
| 7.8955 | 0.102372 | standard |
| 7.90499 | 0.107297 | standard |
| 7.93565 | 0.100713 | standard |
| 7.94667 | 0.122731 | standard |
| 7.95587 | 0.0761566 | standard |
| 8.1389 | 0.175472 | standard |
| 8.15008 | 0.162353 | standard |
| 8.23023 | 0.17432 | standard |
| 8.24143 | 0.162715 | standard |
| 8.44065 | 0.333318 | standard |
| 8.715 | 0.333298 | standard |
| 4.03896 | 1.0 | standard |
| 7.88546 | 0.0709334 | standard |
| 7.89413 | 0.116376 | standard |
| 7.89564 | 0.102468 | standard |
| 7.90449 | 0.105795 | standard |
| 7.93624 | 0.0996554 | standard |
| 7.94657 | 0.122404 | standard |
| 7.95522 | 0.0768146 | standard |
| 8.13927 | 0.175401 | standard |
| 8.14978 | 0.16271 | standard |
| 8.23053 | 0.173978 | standard |
| 8.24104 | 0.163081 | standard |
| 8.44065 | 0.333359 | standard |
| 8.715 | 0.333342 | standard |
| 4.03896 | 1.0 | standard |
| 7.8866 | 0.0726346 | standard |
| 7.89432 | 0.116552 | standard |
| 7.89563 | 0.104597 | standard |
| 7.9035 | 0.103399 | standard |
| 7.93724 | 0.0986702 | standard |
| 7.94513 | 0.101124 | standard |
| 7.94644 | 0.119525 | standard |
| 7.95413 | 0.0770416 | standard |
| 8.13982 | 0.174953 | standard |
| 8.14914 | 0.163558 | standard |
| 8.23112 | 0.172112 | standard |
| 8.24044 | 0.164987 | standard |
| 8.44065 | 0.333307 | standard |
| 8.715 | 0.33329 | standard |
| 4.03896 | 1.0 | standard |
| 7.88705 | 0.07311 | standard |
| 7.89436 | 0.11572 | standard |
| 7.89568 | 0.103829 | standard |
| 7.90311 | 0.102295 | standard |
| 7.93763 | 0.097855 | standard |
| 7.94513 | 0.101849 | standard |
| 7.94639 | 0.119312 | standard |
| 7.95364 | 0.0775976 | standard |
| 8.14004 | 0.174207 | standard |
| 8.14889 | 0.163488 | standard |
| 8.23137 | 0.172257 | standard |
| 8.24019 | 0.165496 | standard |
| 8.44065 | 0.333241 | standard |
| 8.715 | 0.333229 | standard |
| 4.03896 | 1.0 | standard |
| 7.88749 | 0.0745595 | standard |
| 7.89445 | 0.11647 | standard |
| 7.89568 | 0.104392 | standard |
| 7.90276 | 0.101027 | standard |
| 7.93803 | 0.0972366 | standard |
| 7.94512 | 0.102884 | standard |
| 7.94629 | 0.119312 | standard |
| 7.95324 | 0.0779545 | standard |
| 8.14024 | 0.172604 | standard |
| 8.14864 | 0.16552 | standard |
| 8.23157 | 0.172125 | standard |
| 8.23999 | 0.165813 | standard |
| 8.44065 | 0.333453 | standard |
| 8.715 | 0.333443 | standard |
| 4.03896 | 1.0 | standard |
| 7.88938 | 0.0776794 | standard |
| 7.89473 | 0.115464 | standard |
| 7.8957 | 0.105015 | standard |
| 7.90112 | 0.096487 | standard |
| 7.93966 | 0.0954746 | standard |
| 7.94507 | 0.102656 | standard |
| 7.94612 | 0.115163 | standard |
| 7.95146 | 0.0790034 | standard |
| 8.14121 | 0.170889 | standard |
| 8.14765 | 0.167334 | standard |
| 8.23248 | 0.169388 | standard |
| 8.239 | 0.168058 | standard |
| 8.44065 | 0.333399 | standard |
| 8.715 | 0.333393 | standard |