N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02001 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H14N2/c1-12-8-9-3-4-10-5-6-13(2)11(10)7-9/h3-7,12H,8H2,1-2H3 | |
| Note 1 | 22?23 | |
| Note 2 | 17,18,19?14,15,16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]amine | 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 | 2.72 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 2.72 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 2.72 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 3.834 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.834 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.834 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.178 | 7.45 | 0 | 0 | 1.556 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.74 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.587 | 3.194 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.362 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.57 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.343 | -14.0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.343 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.999767 | standard |
| 4.34287 | 0.666194 | standard |
| 6.58402 | 0.181452 | standard |
| 6.58929 | 0.181454 | standard |
| 7.17088 | 0.111793 | standard |
| 7.17287 | 0.112804 | standard |
| 7.18325 | 0.113981 | standard |
| 7.18524 | 0.112982 | standard |
| 7.35937 | 0.182027 | standard |
| 7.36453 | 0.182022 | standard |
| 7.5692 | 0.21953 | standard |
| 7.57118 | 0.219531 | standard |
| 7.73405 | 0.170491 | standard |
| 7.74654 | 0.168679 | standard |
| 2.71968 | 0.997358 | standard |
| 3.83414 | 1.0 | standard |
| 4.34286 | 0.666265 | standard |
| 6.54552 | 0.1673 | standard |
| 6.62403 | 0.198115 | standard |
| 7.05705 | 0.0810551 | standard |
| 7.08512 | 0.0881752 | standard |
| 7.27463 | 0.198369 | standard |
| 7.32299 | 0.234678 | standard |
| 7.40319 | 0.183491 | standard |
| 7.55601 | 0.251726 | standard |
| 7.58518 | 0.238332 | standard |
| 7.66159 | 0.248686 | standard |
| 7.84803 | 0.121247 | standard |
| 2.71968 | 0.999548 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666326 | standard |
| 6.55969 | 0.171839 | standard |
| 6.61197 | 0.192514 | standard |
| 7.09987 | 0.089419 | standard |
| 7.11951 | 0.0953831 | standard |
| 7.22408 | 0.139016 | standard |
| 7.24353 | 0.149498 | standard |
| 7.33651 | 0.200434 | standard |
| 7.38898 | 0.177862 | standard |
| 7.5603 | 0.234217 | standard |
| 7.57988 | 0.221835 | standard |
| 7.68493 | 0.2131 | standard |
| 7.80895 | 0.136782 | standard |
| 2.71968 | 0.999652 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666963 | standard |
| 6.56659 | 0.174197 | standard |
| 6.6058 | 0.189724 | standard |
| 7.12057 | 0.094726 | standard |
| 7.13534 | 0.0994412 | standard |
| 7.21347 | 0.130787 | standard |
| 7.22841 | 0.137021 | standard |
| 7.34274 | 0.193281 | standard |
| 7.38207 | 0.177302 | standard |
| 7.5627 | 0.228635 | standard |
| 7.57759 | 0.219068 | standard |
| 7.69754 | 0.200488 | standard |
| 7.79053 | 0.144652 | standard |
| 2.71968 | 0.999553 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666711 | standard |
| 6.56882 | 0.175461 | standard |
| 6.60375 | 0.188167 | standard |
| 7.12726 | 0.0963823 | standard |
| 7.14048 | 0.100814 | standard |
| 7.2098 | 0.12848 | standard |
| 7.22321 | 0.13323 | standard |
| 7.3449 | 0.190877 | standard |
| 7.37983 | 0.177917 | standard |
| 7.56356 | 0.227057 | standard |
| 7.57676 | 0.218883 | standard |
| 7.70187 | 0.196536 | standard |
| 7.78459 | 0.147003 | standard |
| 2.71968 | 0.999634 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.66672 | standard |
| 6.57067 | 0.176077 | standard |
| 6.60209 | 0.187517 | standard |
| 7.13251 | 0.0975163 | standard |
| 7.14462 | 0.101738 | standard |
| 7.2069 | 0.12692 | standard |
| 7.21886 | 0.130882 | standard |
| 7.34656 | 0.189631 | standard |
| 7.37798 | 0.178034 | standard |
| 7.56419 | 0.22582 | standard |
| 7.57612 | 0.218406 | standard |
| 7.70544 | 0.193505 | standard |
| 7.77989 | 0.149317 | standard |
| 2.71968 | 0.999783 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666609 | standard |
| 6.57876 | 0.180924 | standard |
| 6.59447 | 0.182487 | standard |
| 7.15591 | 0.105595 | standard |
| 7.16191 | 0.106633 | standard |
| 7.19301 | 0.119923 | standard |
| 7.19917 | 0.119597 | standard |
| 7.35419 | 0.182959 | standard |
| 7.3699 | 0.181387 | standard |
| 7.56716 | 0.219276 | standard |
| 7.5733 | 0.218727 | standard |
| 7.72225 | 0.180901 | standard |
| 7.75942 | 0.159119 | standard |
| 2.71968 | 0.999824 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.66659 | standard |
| 6.58139 | 0.181758 | standard |
| 6.59183 | 0.181758 | standard |
| 7.16344 | 0.10817 | standard |
| 7.16744 | 0.109201 | standard |
| 7.18816 | 0.117003 | standard |
| 7.19231 | 0.116027 | standard |
| 7.35673 | 0.181708 | standard |
| 7.36727 | 0.181704 | standard |
| 7.56818 | 0.218946 | standard |
| 7.57225 | 0.218913 | standard |
| 7.7281 | 0.176426 | standard |
| 7.75288 | 0.163136 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.998985 | standard |
| 4.34287 | 0.66496 | standard |
| 6.58276 | 0.181683 | standard |
| 6.59056 | 0.181684 | standard |
| 7.16716 | 0.109977 | standard |
| 7.17015 | 0.110996 | standard |
| 7.18576 | 0.115692 | standard |
| 7.18876 | 0.114721 | standard |
| 7.358 | 0.181455 | standard |
| 7.3659 | 0.181454 | standard |
| 7.56875 | 0.219464 | standard |
| 7.57173 | 0.219465 | standard |
| 7.73108 | 0.173173 | standard |
| 7.74971 | 0.165931 | standard |
| 2.71968 | 0.999912 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666606 | standard |
| 6.58354 | 0.181825 | standard |
| 6.58978 | 0.181846 | standard |
| 7.16932 | 0.110146 | standard |
| 7.17185 | 0.111219 | standard |
| 7.1843 | 0.114865 | standard |
| 7.18666 | 0.11389 | standard |
| 7.35878 | 0.181492 | standard |
| 7.36512 | 0.181469 | standard |
| 7.56906 | 0.220156 | standard |
| 7.57142 | 0.220142 | standard |
| 7.73286 | 0.171506 | standard |
| 7.74773 | 0.167841 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.999789 | standard |
| 4.34287 | 0.666239 | standard |
| 6.58402 | 0.181459 | standard |
| 6.58929 | 0.181459 | standard |
| 7.17088 | 0.111798 | standard |
| 7.17287 | 0.11281 | standard |
| 7.18325 | 0.113985 | standard |
| 7.18524 | 0.112985 | standard |
| 7.35937 | 0.18203 | standard |
| 7.36453 | 0.18203 | standard |
| 7.5692 | 0.219538 | standard |
| 7.57118 | 0.219539 | standard |
| 7.73405 | 0.170497 | standard |
| 7.74654 | 0.168683 | standard |
| 2.71968 | 0.999924 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666651 | standard |
| 6.58442 | 0.181662 | standard |
| 6.5889 | 0.181662 | standard |
| 7.17193 | 0.112948 | standard |
| 7.1736 | 0.113935 | standard |
| 7.18249 | 0.112112 | standard |
| 7.18431 | 0.11105 | standard |
| 7.35975 | 0.181699 | standard |
| 7.36424 | 0.181699 | standard |
| 7.56936 | 0.22066 | standard |
| 7.57102 | 0.22066 | standard |
| 7.73494 | 0.169665 | standard |
| 7.74555 | 0.169662 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.999801 | standard |
| 4.34287 | 0.666248 | standard |
| 6.58461 | 0.182245 | standard |
| 6.58871 | 0.182246 | standard |
| 7.1723 | 0.111969 | standard |
| 7.17392 | 0.112998 | standard |
| 7.18219 | 0.112999 | standard |
| 7.18382 | 0.111971 | standard |
| 7.35985 | 0.181615 | standard |
| 7.36405 | 0.181614 | standard |
| 7.56943 | 0.218716 | standard |
| 7.57105 | 0.218716 | standard |
| 7.73534 | 0.169619 | standard |
| 7.74525 | 0.169617 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.997352 | standard |
| 4.34287 | 0.661937 | standard |
| 6.58471 | 0.181278 | standard |
| 6.58861 | 0.181347 | standard |
| 7.17267 | 0.111012 | standard |
| 7.17424 | 0.112063 | standard |
| 7.18197 | 0.112041 | standard |
| 7.18354 | 0.110941 | standard |
| 7.35995 | 0.180631 | standard |
| 7.36395 | 0.1807 | standard |
| 7.56941 | 0.216837 | standard |
| 7.57097 | 0.216789 | standard |
| 7.73564 | 0.169184 | standard |
| 7.74495 | 0.169107 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.999923 | standard |
| 4.34287 | 0.666467 | standard |
| 6.5849 | 0.181477 | standard |
| 6.58842 | 0.181476 | standard |
| 7.17324 | 0.110766 | standard |
| 7.17467 | 0.111842 | standard |
| 7.18158 | 0.114197 | standard |
| 7.18285 | 0.113238 | standard |
| 7.36024 | 0.18229 | standard |
| 7.36365 | 0.18229 | standard |
| 7.56961 | 0.221214 | standard |
| 7.57087 | 0.221214 | standard |
| 7.73613 | 0.169655 | standard |
| 7.74436 | 0.169654 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.999706 | standard |
| 4.34287 | 0.666047 | standard |
| 6.585 | 0.181503 | standard |
| 6.58832 | 0.18152 | standard |
| 7.17353 | 0.110861 | standard |
| 7.17487 | 0.111949 | standard |
| 7.18134 | 0.111958 | standard |
| 7.18269 | 0.110878 | standard |
| 7.36034 | 0.18154 | standard |
| 7.36366 | 0.181523 | standard |
| 7.5696 | 0.221725 | standard |
| 7.57078 | 0.221718 | standard |
| 7.73633 | 0.169585 | standard |
| 7.74416 | 0.169571 | standard |
| 2.71968 | 0.999775 | standard |
| 3.83414 | 1.0 | standard |
| 4.34287 | 0.666825 | standard |
| 6.5851 | 0.181833 | standard |
| 6.58822 | 0.181834 | standard |
| 7.17385 | 0.114134 | standard |
| 7.17494 | 0.115044 | standard |
| 7.18127 | 0.115044 | standard |
| 7.18236 | 0.114135 | standard |
| 7.36034 | 0.181013 | standard |
| 7.36356 | 0.181012 | standard |
| 7.56957 | 0.217388 | standard |
| 7.57082 | 0.217388 | standard |
| 7.73653 | 0.169641 | standard |
| 7.74396 | 0.169638 | standard |
| 2.71968 | 1.0 | standard |
| 3.83414 | 0.999518 | standard |
| 4.34287 | 0.665763 | standard |
| 6.58549 | 0.182456 | standard |
| 6.58783 | 0.182468 | standard |
| 7.17478 | 0.112336 | standard |
| 7.17569 | 0.113322 | standard |
| 7.18052 | 0.113315 | standard |
| 7.18144 | 0.112322 | standard |
| 7.36073 | 0.181313 | standard |
| 7.36317 | 0.181328 | standard |
| 7.56973 | 0.219487 | standard |
| 7.57065 | 0.219478 | standard |
| 7.73742 | 0.169622 | standard |
| 7.74307 | 0.169609 | standard |