N-(1-benzothien-2-ylmethyl)-N-methylamine hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02350 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11NS.ClH/c1-11-7-9-6-8-4-2-3-5-10(8)12-9;/h2-6,11H,7H2,1H3;1H | |
| Note 1 | 21,22? weak intensity (saturated?) | |
| Note 2 | coupling to 18,19 approx | |
| Note 3 | 16?!7 | |
| Note 4 | 18?19 | |
| Note 5 | figure |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(1-benzothien-2-ylmethyl)-N-methylamine hydrochloride | 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 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 2.776 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 2.776 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 2.776 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.474 | 7.074 | 8.696 | 1.38 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.483 | 1.38 | 8.696 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.926 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.986 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.584 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.536 | 16.22 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.548 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.77602 | 1.0 | standard |
| 4.51398 | 0.0159723 | standard |
| 4.54127 | 0.426043 | standard |
| 4.54309 | 0.425993 | standard |
| 4.57038 | 0.0159722 | standard |
| 7.46066 | 0.0300471 | standard |
| 7.46907 | 0.112973 | standard |
| 7.47186 | 0.157899 | standard |
| 7.4785 | 0.183022 | standard |
| 7.48507 | 0.166108 | standard |
| 7.48798 | 0.117856 | standard |
| 7.49633 | 0.0326409 | standard |
| 7.58398 | 0.332909 | standard |
| 7.9176 | 0.097974 | standard |
| 7.92122 | 0.0675253 | standard |
| 7.92495 | 0.0634957 | standard |
| 7.92694 | 0.0623908 | standard |
| 7.93071 | 0.0646075 | standard |
| 7.93434 | 0.0924157 | standard |
| 7.97791 | 0.0979167 | standard |
| 7.9814 | 0.0668392 | standard |
| 7.98512 | 0.0611223 | standard |
| 7.98729 | 0.0602606 | standard |
| 7.99105 | 0.0640577 | standard |
| 7.99455 | 0.0926596 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.666684 | standard |
| 7.3275 | 0.105535 | standard |
| 7.41753 | 0.138639 | standard |
| 7.49258 | 0.191424 | standard |
| 7.58275 | 0.598248 | standard |
| 7.74759 | 0.0741351 | standard |
| 7.82468 | 0.191783 | standard |
| 7.88694 | 0.195872 | standard |
| 7.98429 | 0.134367 | standard |
| 8.04772 | 0.0965821 | standard |
| 8.13516 | 0.069308 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.666315 | standard |
| 7.38359 | 0.12886 | standard |
| 7.44264 | 0.147532 | standard |
| 7.49315 | 0.184357 | standard |
| 7.5552 | 0.312837 | standard |
| 7.5832 | 0.406527 | standard |
| 7.80402 | 0.0437591 | standard |
| 7.85403 | 0.161631 | standard |
| 7.91282 | 0.212871 | standard |
| 7.96484 | 0.146853 | standard |
| 8.02113 | 0.133244 | standard |
| 8.08021 | 0.079665 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.666014 | standard |
| 7.40952 | 0.142005 | standard |
| 7.45362 | 0.150248 | standard |
| 7.49153 | 0.176063 | standard |
| 7.53554 | 0.244498 | standard |
| 7.58352 | 0.385852 | standard |
| 7.83269 | 0.0349271 | standard |
| 7.87012 | 0.132183 | standard |
| 7.92798 | 0.166544 | standard |
| 7.95045 | 0.12607 | standard |
| 7.96828 | 0.115197 | standard |
| 7.99672 | 0.123837 | standard |
| 8.05448 | 0.0816086 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.665081 | standard |
| 7.41774 | 0.146397 | standard |
| 7.45699 | 0.149634 | standard |
| 7.49071 | 0.171948 | standard |
| 7.52969 | 0.232491 | standard |
| 7.58367 | 0.359118 | standard |
| 7.84241 | 0.0327951 | standard |
| 7.87543 | 0.124154 | standard |
| 7.91622 | 0.122625 | standard |
| 7.93599 | 0.162931 | standard |
| 7.98424 | 0.131589 | standard |
| 8.04646 | 0.0814883 | standard |
| 8.08145 | 0.0191551 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.66489 | standard |
| 7.4243 | 0.150262 | standard |
| 7.45969 | 0.148933 | standard |
| 7.48991 | 0.1689 | standard |
| 7.5249 | 0.224508 | standard |
| 7.58387 | 0.347327 | standard |
| 7.85079 | 0.031202 | standard |
| 7.8799 | 0.119055 | standard |
| 7.91516 | 0.113929 | standard |
| 7.94121 | 0.177973 | standard |
| 7.97912 | 0.147543 | standard |
| 8.00259 | 0.0891902 | standard |
| 8.04006 | 0.0819573 | standard |
| 8.07153 | 0.0192071 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.656547 | standard |
| 7.45253 | 0.165894 | standard |
| 7.47226 | 0.135197 | standard |
| 7.48318 | 0.141308 | standard |
| 7.50268 | 0.196152 | standard |
| 7.58398 | 0.334376 | standard |
| 7.90181 | 0.102814 | standard |
| 7.91848 | 0.0744337 | standard |
| 7.92059 | 0.0742851 | standard |
| 7.93645 | 0.07648 | standard |
| 7.95252 | 0.111621 | standard |
| 7.96171 | 0.123102 | standard |
| 7.97652 | 0.0770207 | standard |
| 7.98249 | 0.0729383 | standard |
| 7.99112 | 0.0689643 | standard |
| 7.99675 | 0.0659442 | standard |
| 8.01219 | 0.0862882 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.635294 | standard |
| 7.44661 | 0.0288 | standard |
| 7.46146 | 0.164742 | standard |
| 7.46983 | 0.117712 | standard |
| 7.47621 | 0.136302 | standard |
| 7.48018 | 0.138259 | standard |
| 7.48655 | 0.123831 | standard |
| 7.49481 | 0.179697 | standard |
| 7.50972 | 0.0348193 | standard |
| 7.58398 | 0.332799 | standard |
| 7.90958 | 0.0987867 | standard |
| 7.91894 | 0.0655911 | standard |
| 7.92606 | 0.0729461 | standard |
| 7.93379 | 0.0627469 | standard |
| 7.94307 | 0.0903342 | standard |
| 7.95275 | 0.030363 | standard |
| 7.96007 | 0.0317282 | standard |
| 7.96988 | 0.100737 | standard |
| 7.97871 | 0.0657499 | standard |
| 7.9865 | 0.0755346 | standard |
| 7.99424 | 0.0617061 | standard |
| 8.00325 | 0.0884904 | standard |
| 2.77602 | 1.0 | standard |
| 4.54218 | 0.587178 | standard |
| 7.45361 | 0.0286758 | standard |
| 7.46606 | 0.151831 | standard |
| 7.47074 | 0.11773 | standard |
| 7.47841 | 0.154504 | standard |
| 7.48606 | 0.124645 | standard |
| 7.49054 | 0.16257 | standard |
| 7.5031 | 0.0328653 | standard |
| 7.58398 | 0.331672 | standard |
| 7.91359 | 0.0975272 | standard |
| 7.9199 | 0.0639935 | standard |
| 7.92612 | 0.0825881 | standard |
| 7.93232 | 0.0618441 | standard |
| 7.93865 | 0.0899982 | standard |
| 7.97384 | 0.0979101 | standard |
| 7.97997 | 0.0638112 | standard |
| 7.98637 | 0.0826726 | standard |
| 7.99275 | 0.0602056 | standard |
| 7.9989 | 0.0897173 | standard |
| 2.77602 | 1.0 | standard |
| 4.50873 | 0.012218 | standard |
| 4.54218 | 0.50895 | standard |
| 4.57563 | 0.0120859 | standard |
| 7.45785 | 0.0293656 | standard |
| 7.46955 | 0.144498 | standard |
| 7.47845 | 0.172572 | standard |
| 7.48705 | 0.154012 | standard |
| 7.49905 | 0.0325202 | standard |
| 7.58398 | 0.333564 | standard |
| 7.91602 | 0.0981192 | standard |
| 7.92063 | 0.0661337 | standard |
| 7.92601 | 0.0766011 | standard |
| 7.9314 | 0.0630555 | standard |
| 7.93603 | 0.0916221 | standard |
| 7.97632 | 0.0980865 | standard |
| 7.98081 | 0.0652887 | standard |
| 7.98626 | 0.0753198 | standard |
| 7.99183 | 0.061936 | standard |
| 7.99633 | 0.0916326 | standard |
| 2.77602 | 1.0 | standard |
| 4.51398 | 0.0156893 | standard |
| 4.54127 | 0.427583 | standard |
| 4.54309 | 0.427515 | standard |
| 4.57038 | 0.0143425 | standard |
| 7.46066 | 0.0300532 | standard |
| 7.46907 | 0.112999 | standard |
| 7.47186 | 0.157935 | standard |
| 7.4785 | 0.183063 | standard |
| 7.48507 | 0.166146 | standard |
| 7.48798 | 0.117884 | standard |
| 7.49633 | 0.032649 | standard |
| 7.58398 | 0.332983 | standard |
| 7.9176 | 0.097996 | standard |
| 7.92122 | 0.0675413 | standard |
| 7.92495 | 0.0635107 | standard |
| 7.92694 | 0.0624059 | standard |
| 7.93071 | 0.0646225 | standard |
| 7.93434 | 0.0924366 | standard |
| 7.97791 | 0.0979387 | standard |
| 7.9814 | 0.0668542 | standard |
| 7.98512 | 0.0611363 | standard |
| 7.98729 | 0.0602745 | standard |
| 7.99105 | 0.0640727 | standard |
| 7.99455 | 0.0926798 | standard |
| 2.77602 | 1.0 | standard |
| 4.51764 | 0.0200789 | standard |
| 4.54087 | 0.379986 | standard |
| 4.54349 | 0.380038 | standard |
| 4.56672 | 0.0200649 | standard |
| 7.4626 | 0.0309023 | standard |
| 7.46997 | 0.104411 | standard |
| 7.47281 | 0.163042 | standard |
| 7.47849 | 0.188497 | standard |
| 7.48418 | 0.168247 | standard |
| 7.48714 | 0.107722 | standard |
| 7.49439 | 0.0331379 | standard |
| 7.49702 | 0.020093 | standard |
| 7.58398 | 0.333159 | standard |
| 7.91879 | 0.098361 | standard |
| 7.92173 | 0.0699888 | standard |
| 7.92426 | 0.0610619 | standard |
| 7.92754 | 0.0592789 | standard |
| 7.93024 | 0.06764 | standard |
| 7.93305 | 0.0939511 | standard |
| 7.9791 | 0.0985035 | standard |
| 7.98191 | 0.0697244 | standard |
| 7.98445 | 0.0595805 | standard |
| 7.98786 | 0.0585122 | standard |
| 7.99055 | 0.0668335 | standard |
| 7.99335 | 0.0939176 | standard |
| 2.77602 | 1.0 | standard |
| 4.51913 | 0.0222567 | standard |
| 4.54084 | 0.370905 | standard |
| 4.54352 | 0.370854 | standard |
| 4.56533 | 0.0209878 | standard |
| 7.46338 | 0.0314142 | standard |
| 7.47031 | 0.100485 | standard |
| 7.47325 | 0.156749 | standard |
| 7.47849 | 0.188943 | standard |
| 7.48377 | 0.158989 | standard |
| 7.48679 | 0.10423 | standard |
| 7.4936 | 0.033437 | standard |
| 7.49589 | 0.020883 | standard |
| 7.58398 | 0.333194 | standard |
| 7.91929 | 0.0987165 | standard |
| 7.92193 | 0.0713767 | standard |
| 7.92409 | 0.0613574 | standard |
| 7.92787 | 0.0608824 | standard |
| 7.92989 | 0.0693839 | standard |
| 7.93255 | 0.0942984 | standard |
| 7.9796 | 0.0989104 | standard |
| 7.9821 | 0.0713266 | standard |
| 7.98428 | 0.0601431 | standard |
| 7.98818 | 0.0602995 | standard |
| 7.9902 | 0.0686643 | standard |
| 7.99286 | 0.094282 | standard |
| 2.77602 | 1.0 | standard |
| 4.52032 | 0.0244146 | standard |
| 4.54071 | 0.356031 | standard |
| 4.54365 | 0.356021 | standard |
| 4.56404 | 0.0236357 | standard |
| 7.46192 | 0.0210004 | standard |
| 7.46417 | 0.0319378 | standard |
| 7.47057 | 0.0974224 | standard |
| 7.47366 | 0.144888 | standard |
| 7.47854 | 0.188272 | standard |
| 7.48333 | 0.146392 | standard |
| 7.48652 | 0.101063 | standard |
| 7.49292 | 0.0338318 | standard |
| 7.49512 | 0.0218114 | standard |
| 7.58398 | 0.333466 | standard |
| 7.91969 | 0.0989261 | standard |
| 7.92217 | 0.0731372 | standard |
| 7.92369 | 0.0632921 | standard |
| 7.92791 | 0.0611811 | standard |
| 7.92968 | 0.0700415 | standard |
| 7.93216 | 0.0945648 | standard |
| 7.97999 | 0.0991624 | standard |
| 7.98232 | 0.0727001 | standard |
| 7.98409 | 0.061741 | standard |
| 7.98839 | 0.0620915 | standard |
| 7.98997 | 0.0702302 | standard |
| 7.99246 | 0.094719 | standard |
| 2.77602 | 1.0 | standard |
| 4.5224 | 0.0287995 | standard |
| 4.54048 | 0.335098 | standard |
| 4.54389 | 0.335264 | standard |
| 4.56196 | 0.0287285 | standard |
| 7.46351 | 0.0241541 | standard |
| 7.46523 | 0.0332503 | standard |
| 7.47114 | 0.09432 | standard |
| 7.47467 | 0.123076 | standard |
| 7.47854 | 0.189003 | standard |
| 7.4824 | 0.125264 | standard |
| 7.48595 | 0.0961488 | standard |
| 7.49185 | 0.0338798 | standard |
| 7.49371 | 0.0237172 | standard |
| 7.58398 | 0.333185 | standard |
| 7.92038 | 0.0995806 | standard |
| 7.92249 | 0.0761985 | standard |
| 7.92935 | 0.0740581 | standard |
| 7.93146 | 0.0958166 | standard |
| 7.98069 | 0.0985058 | standard |
| 7.98266 | 0.0761203 | standard |
| 7.98966 | 0.0747846 | standard |
| 7.99177 | 0.0976001 | standard |
| 2.77602 | 1.0 | standard |
| 4.52329 | 0.0303034 | standard |
| 4.54037 | 0.327524 | standard |
| 4.54399 | 0.327467 | standard |
| 4.56107 | 0.0299234 | standard |
| 7.46407 | 0.0250392 | standard |
| 7.46573 | 0.0342893 | standard |
| 7.47134 | 0.0931098 | standard |
| 7.4733 | 0.102882 | standard |
| 7.47517 | 0.113596 | standard |
| 7.47854 | 0.188855 | standard |
| 7.48192 | 0.114939 | standard |
| 7.48379 | 0.104312 | standard |
| 7.48575 | 0.0948926 | standard |
| 7.49136 | 0.0344902 | standard |
| 7.49301 | 0.0250344 | standard |
| 7.58398 | 0.333205 | standard |
| 7.92068 | 0.100455 | standard |
| 7.9226 | 0.0789451 | standard |
| 7.9291 | 0.0760502 | standard |
| 7.93117 | 0.0960313 | standard |
| 7.94027 | 0.00349003 | standard |
| 7.98099 | 0.0986097 | standard |
| 7.98291 | 0.0776645 | standard |
| 7.98941 | 0.0763464 | standard |
| 7.99147 | 0.0976487 | standard |
| 2.77602 | 1.0 | standard |
| 4.52408 | 0.0329494 | standard |
| 4.54026 | 0.320875 | standard |
| 4.5441 | 0.320951 | standard |
| 4.56028 | 0.0331894 | standard |
| 7.46462 | 0.0259097 | standard |
| 7.46622 | 0.0348944 | standard |
| 7.47152 | 0.0936557 | standard |
| 7.47335 | 0.100485 | standard |
| 7.47553 | 0.108588 | standard |
| 7.47854 | 0.186281 | standard |
| 7.48155 | 0.108752 | standard |
| 7.48374 | 0.100584 | standard |
| 7.48556 | 0.0937894 | standard |
| 7.49087 | 0.0348888 | standard |
| 7.49246 | 0.0258249 | standard |
| 7.58398 | 0.333802 | standard |
| 7.92087 | 0.0980097 | standard |
| 7.92289 | 0.078785 | standard |
| 7.92899 | 0.0800873 | standard |
| 7.93086 | 0.0990547 | standard |
| 7.98119 | 0.0988185 | standard |
| 7.98302 | 0.0784494 | standard |
| 7.98933 | 0.0784304 | standard |
| 7.99117 | 0.0987861 | standard |
| 2.77602 | 1.0 | standard |
| 4.52735 | 0.0468282 | standard |
| 4.53985 | 0.296054 | standard |
| 4.54451 | 0.294463 | standard |
| 4.55701 | 0.0459242 | standard |
| 7.46707 | 0.0314906 | standard |
| 7.46808 | 0.0377942 | standard |
| 7.47244 | 0.0929362 | standard |
| 7.47351 | 0.092255 | standard |
| 7.47843 | 0.157903 | standard |
| 7.48354 | 0.0915177 | standard |
| 7.48476 | 0.0906526 | standard |
| 7.489 | 0.0373343 | standard |
| 7.49017 | 0.030373 | standard |
| 7.58398 | 0.333176 | standard |
| 7.91786 | 0.00715153 | standard |
| 7.92207 | 0.101251 | standard |
| 7.92351 | 0.0925819 | standard |
| 7.92836 | 0.0912144 | standard |
| 7.92967 | 0.102553 | standard |
| 7.93388 | 0.0072149 | standard |
| 7.97818 | 0.00719448 | standard |
| 7.98239 | 0.102558 | standard |
| 7.98369 | 0.0912403 | standard |
| 7.98854 | 0.0926112 | standard |
| 7.98998 | 0.101256 | standard |
| 7.99418 | 0.00713111 | standard |