1-Benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.18035 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H14N2S.HI/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3;1H | |
| Note 1 | 27,28 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide | 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 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.689 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.689 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.689 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.434 | 7.208 | 7.208 | 1.588 | 1.588 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.465 | 1.5 | 7.826 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.465 | 0 | 7.826 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.393 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.393 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.884 | -14.0 | 5.8 | 5.8 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.884 | 5.8 | 5.8 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.884 | -14.0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.884 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.532 | 10.13 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.534 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.68913 | 0.74987 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.497315 | standard |
| 7.3869 | 0.135137 | standard |
| 7.39961 | 0.167294 | standard |
| 7.42037 | 0.0235587 | standard |
| 7.42332 | 0.0208118 | standard |
| 7.42644 | 0.0242489 | standard |
| 7.43205 | 0.0776077 | standard |
| 7.43714 | 0.0381178 | standard |
| 7.44071 | 0.0644187 | standard |
| 7.44335 | 0.0834808 | standard |
| 7.45441 | 0.165341 | standard |
| 7.46659 | 0.153721 | standard |
| 7.47766 | 0.0493102 | standard |
| 2.68913 | 0.699732 | standard |
| 3.88443 | 0.932948 | standard |
| 4.5331 | 0.473262 | standard |
| 7.42991 | 1.0 | standard |
| 2.68913 | 0.749889 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.506964 | standard |
| 7.43008 | 0.93994 | standard |
| 2.68913 | 0.749166 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.505932 | standard |
| 7.32664 | 0.0361571 | standard |
| 7.43069 | 0.791738 | standard |
| 2.68913 | 0.749566 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.504463 | standard |
| 7.33745 | 0.0397471 | standard |
| 7.4311 | 0.710639 | standard |
| 2.68913 | 0.749526 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.502924 | standard |
| 7.34648 | 0.0434031 | standard |
| 7.43188 | 0.628655 | standard |
| 2.68913 | 0.749602 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.501607 | standard |
| 7.36421 | 0.0581722 | standard |
| 7.37416 | 0.0770284 | standard |
| 7.39666 | 0.132098 | standard |
| 7.41084 | 0.218058 | standard |
| 7.42764 | 0.173285 | standard |
| 7.44418 | 0.303135 | standard |
| 7.46625 | 0.095378 | standard |
| 7.47455 | 0.0934382 | standard |
| 7.51822 | 0.014393 | standard |
| 2.68913 | 0.748911 | standard |
| 3.88443 | 1.0 | standard |
| 4.53315 | 0.500706 | standard |
| 7.38092 | 0.0996357 | standard |
| 7.39846 | 0.146652 | standard |
| 7.40591 | 0.202433 | standard |
| 7.42858 | 0.0991234 | standard |
| 7.44784 | 0.280477 | standard |
| 7.4706 | 0.113544 | standard |
| 7.48879 | 0.0325249 | standard |
| 7.49846 | 0.0215411 | standard |
| 2.68913 | 0.749269 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.499005 | standard |
| 7.3841 | 0.118002 | standard |
| 7.39848 | 0.150154 | standard |
| 7.40303 | 0.181044 | standard |
| 7.41808 | 0.0294346 | standard |
| 7.43041 | 0.0801377 | standard |
| 7.45105 | 0.219607 | standard |
| 7.46837 | 0.127787 | standard |
| 7.48324 | 0.0379401 | standard |
| 2.68913 | 0.749595 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.49795 | standard |
| 7.3858 | 0.129434 | standard |
| 7.40101 | 0.171624 | standard |
| 7.414 | 0.0187613 | standard |
| 7.41726 | 0.0236555 | standard |
| 7.42309 | 0.0252871 | standard |
| 7.43138 | 0.0773486 | standard |
| 7.44123 | 0.0749362 | standard |
| 7.44472 | 0.100519 | standard |
| 7.45289 | 0.17901 | standard |
| 7.46727 | 0.141606 | standard |
| 7.47978 | 0.043518 | standard |
| 2.68913 | 0.749718 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.497272 | standard |
| 7.3869 | 0.135126 | standard |
| 7.39961 | 0.167281 | standard |
| 7.42037 | 0.0235567 | standard |
| 7.42332 | 0.0208108 | standard |
| 7.42644 | 0.0242469 | standard |
| 7.43205 | 0.0776009 | standard |
| 7.43714 | 0.0381158 | standard |
| 7.44071 | 0.0644144 | standard |
| 7.44335 | 0.0834748 | standard |
| 7.45441 | 0.165329 | standard |
| 7.46659 | 0.153708 | standard |
| 7.47766 | 0.0493062 | standard |
| 2.68913 | 0.749476 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.495796 | standard |
| 7.38772 | 0.139428 | standard |
| 7.39863 | 0.16588 | standard |
| 7.42246 | 0.0240879 | standard |
| 7.42476 | 0.0203934 | standard |
| 7.42838 | 0.0263745 | standard |
| 7.43251 | 0.0791229 | standard |
| 7.43635 | 0.0355995 | standard |
| 7.44038 | 0.0588554 | standard |
| 7.4424 | 0.076331 | standard |
| 7.45557 | 0.158067 | standard |
| 7.4661 | 0.161842 | standard |
| 7.47589 | 0.0551045 | standard |
| 2.68913 | 0.748723 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.494734 | standard |
| 7.38805 | 0.140157 | standard |
| 7.39823 | 0.165446 | standard |
| 7.42329 | 0.0246902 | standard |
| 7.42544 | 0.0205353 | standard |
| 7.42899 | 0.0272686 | standard |
| 7.43271 | 0.0792114 | standard |
| 7.43596 | 0.0358048 | standard |
| 7.44 | 0.055601 | standard |
| 7.44201 | 0.0732897 | standard |
| 7.45607 | 0.152168 | standard |
| 7.46595 | 0.167519 | standard |
| 7.47517 | 0.0582851 | standard |
| 2.68913 | 0.750106 | standard |
| 3.88443 | 1.0 | standard |
| 4.53311 | 0.494119 | standard |
| 7.38831 | 0.142638 | standard |
| 7.3978 | 0.166615 | standard |
| 7.42403 | 0.0254751 | standard |
| 7.426 | 0.0207274 | standard |
| 7.43282 | 0.0788419 | standard |
| 7.43986 | 0.0541881 | standard |
| 7.44162 | 0.0712265 | standard |
| 7.45649 | 0.149386 | standard |
| 7.46583 | 0.170291 | standard |
| 7.47458 | 0.0612775 | standard |
| 2.68913 | 0.749295 | standard |
| 3.88443 | 1.0 | standard |
| 4.53315 | 0.487192 | standard |
| 7.38889 | 0.143585 | standard |
| 7.39722 | 0.16599 | standard |
| 7.42522 | 0.0266641 | standard |
| 7.42682 | 0.021303 | standard |
| 7.43306 | 0.0798329 | standard |
| 7.44092 | 0.0677066 | standard |
| 7.45725 | 0.146869 | standard |
| 7.46558 | 0.177207 | standard |
| 7.47344 | 0.0649931 | standard |
| 2.68913 | 0.749102 | standard |
| 3.88443 | 1.0 | standard |
| 4.53315 | 0.485763 | standard |
| 7.3891 | 0.144951 | standard |
| 7.39707 | 0.162949 | standard |
| 7.4257 | 0.027426 | standard |
| 7.42719 | 0.0216606 | standard |
| 7.43317 | 0.0800539 | standard |
| 7.44057 | 0.0662174 | standard |
| 7.45759 | 0.147279 | standard |
| 7.46545 | 0.177747 | standard |
| 7.47299 | 0.067837 | standard |
| 2.68913 | 0.749566 | standard |
| 3.88443 | 1.0 | standard |
| 4.52291 | 0.00858683 | standard |
| 4.53311 | 0.474141 | standard |
| 4.5433 | 0.00858683 | standard |
| 7.38931 | 0.14526 | standard |
| 7.39689 | 0.164246 | standard |
| 7.4262 | 0.0277123 | standard |
| 7.42757 | 0.0219312 | standard |
| 7.43329 | 0.0798154 | standard |
| 7.44039 | 0.0644446 | standard |
| 7.45788 | 0.143042 | standard |
| 7.46535 | 0.179537 | standard |
| 7.47255 | 0.069668 | standard |
| 2.68913 | 0.750189 | standard |
| 3.88443 | 1.0 | standard |
| 4.52512 | 0.0109245 | standard |
| 4.53311 | 0.457668 | standard |
| 4.54109 | 0.0109245 | standard |
| 7.3893 | 0.135366 | standard |
| 7.39013 | 0.148049 | standard |
| 7.39519 | 0.160379 | standard |
| 7.396 | 0.158931 | standard |
| 7.42813 | 0.0305011 | standard |
| 7.43361 | 0.0807616 | standard |
| 7.4391 | 0.0593542 | standard |
| 7.45929 | 0.137398 | standard |
| 7.46502 | 0.191148 | standard |
| 7.47065 | 0.078365 | standard |