1-Methyl-1H-indole-4-carbonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02042 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H8N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Methyl-1H-indole-4-carbonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|
| 13 | 3.873 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.873 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.873 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.358 | 8.437 | 8.437 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.809 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.597 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 6.715 | 3.414 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.499 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.87252 | 1.0 | standard |
| 6.71256 | 0.17998 | standard |
| 6.71814 | 0.180092 | standard |
| 7.34326 | 0.0796071 | standard |
| 7.35734 | 0.168576 | standard |
| 7.37132 | 0.0928609 | standard |
| 7.49633 | 0.180239 | standard |
| 7.50191 | 0.180136 | standard |
| 7.59033 | 0.178843 | standard |
| 7.60436 | 0.159332 | standard |
| 7.80199 | 0.172489 | standard |
| 7.81607 | 0.165649 | standard |
| 3.87252 | 1.0 | standard |
| 6.67105 | 0.164913 | standard |
| 6.75534 | 0.197203 | standard |
| 7.1002 | 0.0300471 | standard |
| 7.29708 | 0.107154 | standard |
| 7.49273 | 0.389434 | standard |
| 7.5436 | 0.434 | standard |
| 7.72425 | 0.241658 | standard |
| 7.94199 | 0.0741751 | standard |
| 3.87252 | 1.0 | standard |
| 6.68626 | 0.169803 | standard |
| 6.74246 | 0.191128 | standard |
| 7.19323 | 0.0391502 | standard |
| 7.32859 | 0.13271 | standard |
| 7.46761 | 0.343991 | standard |
| 7.53907 | 0.328282 | standard |
| 7.68054 | 0.0976114 | standard |
| 7.75324 | 0.196113 | standard |
| 7.88684 | 0.107933 | standard |
| 3.87252 | 1.0 | standard |
| 6.69379 | 0.172137 | standard |
| 6.73589 | 0.188352 | standard |
| 7.23782 | 0.04647 | standard |
| 7.34074 | 0.146189 | standard |
| 7.44365 | 0.176729 | standard |
| 7.47828 | 0.212577 | standard |
| 7.52135 | 0.204363 | standard |
| 7.55606 | 0.251336 | standard |
| 7.65907 | 0.105017 | standard |
| 7.76449 | 0.197467 | standard |
| 7.86595 | 0.126666 | standard |
| 3.87252 | 1.0 | standard |
| 6.69623 | 0.173394 | standard |
| 6.73363 | 0.186816 | standard |
| 7.25228 | 0.0494372 | standard |
| 7.34413 | 0.150561 | standard |
| 7.4358 | 0.157461 | standard |
| 7.48076 | 0.200951 | standard |
| 7.51851 | 0.1931 | standard |
| 7.5596 | 0.239305 | standard |
| 7.65175 | 0.110393 | standard |
| 7.76849 | 0.196122 | standard |
| 7.85928 | 0.132382 | standard |
| 3.87252 | 1.0 | standard |
| 6.69818 | 0.173866 | standard |
| 6.73187 | 0.186121 | standard |
| 7.26368 | 0.0520274 | standard |
| 7.34663 | 0.153931 | standard |
| 7.42943 | 0.146237 | standard |
| 7.48259 | 0.1956 | standard |
| 7.51642 | 0.18706 | standard |
| 7.56257 | 0.230132 | standard |
| 7.6458 | 0.115252 | standard |
| 7.77186 | 0.194346 | standard |
| 7.85401 | 0.13627 | standard |
| 3.87252 | 1.0 | standard |
| 6.70688 | 0.179124 | standard |
| 6.72373 | 0.180813 | standard |
| 7.31283 | 0.0663924 | standard |
| 7.35482 | 0.164964 | standard |
| 7.3968 | 0.111393 | standard |
| 7.49075 | 0.18228 | standard |
| 7.5076 | 0.180866 | standard |
| 7.57793 | 0.199702 | standard |
| 7.61997 | 0.141805 | standard |
| 7.789 | 0.185022 | standard |
| 7.83084 | 0.154397 | standard |
| 3.87252 | 1.0 | standard |
| 6.70972 | 0.179878 | standard |
| 6.72098 | 0.17988 | standard |
| 7.32829 | 0.0722792 | standard |
| 7.3564 | 0.167197 | standard |
| 7.38441 | 0.102205 | standard |
| 7.49349 | 0.180487 | standard |
| 7.50476 | 0.180558 | standard |
| 7.58393 | 0.18912 | standard |
| 7.61199 | 0.150522 | standard |
| 7.7954 | 0.179636 | standard |
| 7.82336 | 0.159177 | standard |
| 3.87252 | 1.0 | standard |
| 6.71109 | 0.179925 | standard |
| 6.71951 | 0.179935 | standard |
| 7.33582 | 0.0757441 | standard |
| 7.35694 | 0.168016 | standard |
| 7.37796 | 0.0975339 | standard |
| 7.49486 | 0.179987 | standard |
| 7.50339 | 0.180005 | standard |
| 7.58706 | 0.18392 | standard |
| 7.60812 | 0.1549 | standard |
| 7.79867 | 0.176186 | standard |
| 7.81969 | 0.162116 | standard |
| 3.87252 | 1.0 | standard |
| 6.71197 | 0.17968 | standard |
| 6.71873 | 0.179847 | standard |
| 7.34028 | 0.0776751 | standard |
| 7.35714 | 0.168158 | standard |
| 7.37399 | 0.0950879 | standard |
| 7.49575 | 0.18006 | standard |
| 7.5025 | 0.179906 | standard |
| 7.58899 | 0.180521 | standard |
| 7.60589 | 0.157694 | standard |
| 7.8007 | 0.174582 | standard |
| 7.81751 | 0.163383 | standard |
| 3.87252 | 1.0 | standard |
| 6.71256 | 0.180102 | standard |
| 6.71814 | 0.180102 | standard |
| 7.34326 | 0.0796191 | standard |
| 7.35734 | 0.168639 | standard |
| 7.37132 | 0.0928619 | standard |
| 7.49633 | 0.180249 | standard |
| 7.50191 | 0.180257 | standard |
| 7.59033 | 0.178844 | standard |
| 7.60436 | 0.159404 | standard |
| 7.80199 | 0.172489 | standard |
| 7.81607 | 0.165659 | standard |
| 3.87252 | 1.0 | standard |
| 6.71295 | 0.180015 | standard |
| 6.71775 | 0.180017 | standard |
| 7.34534 | 0.081025 | standard |
| 7.35744 | 0.168751 | standard |
| 7.36943 | 0.0912549 | standard |
| 7.49673 | 0.180125 | standard |
| 7.50152 | 0.180128 | standard |
| 7.59122 | 0.177343 | standard |
| 7.60332 | 0.160853 | standard |
| 7.80298 | 0.170864 | standard |
| 7.81503 | 0.167006 | standard |
| 3.87252 | 1.0 | standard |
| 6.71315 | 0.179866 | standard |
| 6.71766 | 0.179867 | standard |
| 7.34623 | 0.0816681 | standard |
| 7.35744 | 0.168813 | standard |
| 7.36864 | 0.090548 | standard |
| 7.49682 | 0.179961 | standard |
| 7.50133 | 0.179964 | standard |
| 7.59162 | 0.176139 | standard |
| 7.60292 | 0.161981 | standard |
| 7.80338 | 0.170747 | standard |
| 7.81458 | 0.167332 | standard |
| 3.87252 | 1.0 | standard |
| 6.71325 | 0.179934 | standard |
| 6.71746 | 0.179934 | standard |
| 7.34693 | 0.0822111 | standard |
| 7.35744 | 0.168847 | standard |
| 7.36795 | 0.0899159 | standard |
| 7.49702 | 0.180016 | standard |
| 7.50123 | 0.18002 | standard |
| 7.59201 | 0.175708 | standard |
| 7.60252 | 0.162414 | standard |
| 7.80373 | 0.169695 | standard |
| 7.81429 | 0.16804 | standard |
| 3.87252 | 1.0 | standard |
| 6.71344 | 0.179441 | standard |
| 6.71726 | 0.179444 | standard |
| 7.34812 | 0.082596 | standard |
| 7.35754 | 0.168865 | standard |
| 7.36686 | 0.089472 | standard |
| 7.49721 | 0.180143 | standard |
| 7.50093 | 0.180141 | standard |
| 7.59251 | 0.174917 | standard |
| 7.60193 | 0.163117 | standard |
| 7.80427 | 0.169832 | standard |
| 7.81369 | 0.168121 | standard |
| 3.87252 | 1.0 | standard |
| 6.71354 | 0.17925 | standard |
| 6.71717 | 0.179397 | standard |
| 7.34861 | 0.083152 | standard |
| 7.35754 | 0.16875 | standard |
| 7.36636 | 0.088863 | standard |
| 7.49731 | 0.180123 | standard |
| 7.50084 | 0.179977 | standard |
| 7.59281 | 0.17449 | standard |
| 7.60163 | 0.163457 | standard |
| 7.80457 | 0.168872 | standard |
| 7.81339 | 0.169003 | standard |
| 3.87252 | 1.0 | standard |
| 6.71364 | 0.179522 | standard |
| 6.71707 | 0.179523 | standard |
| 7.34911 | 0.084039 | standard |
| 7.35754 | 0.168208 | standard |
| 7.36596 | 0.088693 | standard |
| 7.49741 | 0.179576 | standard |
| 7.50084 | 0.179576 | standard |
| 7.59301 | 0.173634 | standard |
| 7.60143 | 0.164439 | standard |
| 7.80477 | 0.168997 | standard |
| 7.8132 | 0.168996 | standard |
| 3.87252 | 1.0 | standard |
| 6.71403 | 0.179458 | standard |
| 6.71668 | 0.179459 | standard |
| 7.35109 | 0.0850611 | standard |
| 7.35754 | 0.168975 | standard |
| 7.36408 | 0.0868679 | standard |
| 7.4978 | 0.17949 | standard |
| 7.50045 | 0.17949 | standard |
| 7.5939 | 0.170837 | standard |
| 7.60044 | 0.167122 | standard |
| 7.80576 | 0.16903 | standard |
| 7.8122 | 0.169027 | standard |