2-(2-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01605 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H | |
| Note 1 | 20?21 | |
| Note 2 | 16?17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(2-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.363 | 7.154 | 0 | 0 | 7.154 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.375 | 0 | 0 | 1.5 | 7.154 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.859 | -14.0 | 0 | 0 | 6.137 | 6.137 | 6.137 | 6.137 | 0 | 0 |
| 19 | 0 | 0 | 0 | 1.859 | 0 | 0 | 6.137 | 6.137 | 6.137 | 6.137 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.449 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.519 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.375 | -14.0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.375 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.375 | -14.0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.375 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.424 | -14.0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.424 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.83909 | 0.0542038 | standard |
| 1.84915 | 0.174833 | standard |
| 1.85931 | 0.252383 | standard |
| 1.86949 | 0.174649 | standard |
| 1.87954 | 0.054187 | standard |
| 3.36475 | 0.354092 | standard |
| 3.37491 | 0.657234 | standard |
| 3.38503 | 0.354472 | standard |
| 4.4237 | 1.0 | standard |
| 7.34725 | 0.0281779 | standard |
| 7.35021 | 0.0402798 | standard |
| 7.35906 | 0.141668 | standard |
| 7.36283 | 0.199105 | standard |
| 7.36841 | 0.298748 | standard |
| 7.37346 | 0.229843 | standard |
| 7.37795 | 0.168505 | standard |
| 7.38648 | 0.05321 | standard |
| 7.38967 | 0.034531 | standard |
| 7.42884 | 0.00803403 | standard |
| 7.44193 | 0.171204 | standard |
| 7.4458 | 0.139006 | standard |
| 7.4522 | 0.119546 | standard |
| 7.45617 | 0.127835 | standard |
| 7.51172 | 0.159951 | standard |
| 7.51528 | 0.134911 | standard |
| 7.52222 | 0.126068 | standard |
| 7.52594 | 0.137881 | standard |
| 1.5533 | 0.0329901 | standard |
| 1.69707 | 0.114177 | standard |
| 1.84798 | 0.193765 | standard |
| 1.9984 | 0.159173 | standard |
| 2.14098 | 0.0606901 | standard |
| 3.23292 | 0.338265 | standard |
| 3.38168 | 0.535752 | standard |
| 3.52998 | 0.236445 | standard |
| 4.4237 | 0.862997 | standard |
| 7.20186 | 0.0439231 | standard |
| 7.41665 | 1.0 | standard |
| 7.64661 | 0.0509321 | standard |
| 1.65328 | 0.0428671 | standard |
| 1.75247 | 0.147298 | standard |
| 1.85354 | 0.237554 | standard |
| 1.95434 | 0.18531 | standard |
| 2.0531 | 0.0650931 | standard |
| 3.27762 | 0.383146 | standard |
| 3.37817 | 0.641465 | standard |
| 3.47845 | 0.302669 | standard |
| 4.4237 | 1.0 | standard |
| 7.26574 | 0.0741694 | standard |
| 7.41203 | 0.904858 | standard |
| 7.55286 | 0.117311 | standard |
| 1.70506 | 0.0454791 | standard |
| 1.77992 | 0.154585 | standard |
| 1.85584 | 0.243135 | standard |
| 1.93177 | 0.184353 | standard |
| 2.00653 | 0.062401 | standard |
| 3.30103 | 0.37721 | standard |
| 3.37678 | 0.646988 | standard |
| 3.45232 | 0.316564 | standard |
| 4.4237 | 1.0 | standard |
| 7.29622 | 0.0972212 | standard |
| 7.3591 | 0.270573 | standard |
| 7.40661 | 0.693419 | standard |
| 7.47697 | 0.295749 | standard |
| 7.53877 | 0.151268 | standard |
| 7.57874 | 0.065923 | standard |
| 1.72236 | 0.046442 | standard |
| 1.78897 | 0.157177 | standard |
| 1.85653 | 0.244263 | standard |
| 1.92407 | 0.183918 | standard |
| 1.99076 | 0.061543 | standard |
| 3.30901 | 0.375665 | standard |
| 3.37638 | 0.649603 | standard |
| 3.44361 | 0.32121 | standard |
| 4.4237 | 1.0 | standard |
| 7.30586 | 0.107611 | standard |
| 7.36132 | 0.277446 | standard |
| 7.40357 | 0.600098 | standard |
| 7.48141 | 0.264349 | standard |
| 7.51135 | 0.151097 | standard |
| 7.53441 | 0.149057 | standard |
| 7.57371 | 0.0719575 | standard |
| 1.7362 | 0.0471651 | standard |
| 1.79624 | 0.158193 | standard |
| 1.85702 | 0.24624 | standard |
| 1.91787 | 0.183258 | standard |
| 1.97795 | 0.060873 | standard |
| 3.31543 | 0.37403 | standard |
| 3.3761 | 0.650278 | standard |
| 3.43663 | 0.325656 | standard |
| 4.4237 | 1.0 | standard |
| 7.31341 | 0.118286 | standard |
| 7.36298 | 0.281422 | standard |
| 7.4002 | 0.54097 | standard |
| 7.42089 | 0.435174 | standard |
| 7.45492 | 0.20935 | standard |
| 7.4852 | 0.245675 | standard |
| 7.50956 | 0.160865 | standard |
| 7.53141 | 0.147839 | standard |
| 7.56855 | 0.0781659 | standard |
| 1.79819 | 0.0523032 | standard |
| 1.82829 | 0.171874 | standard |
| 1.85875 | 0.250106 | standard |
| 1.88927 | 0.17789 | standard |
| 1.91941 | 0.0573929 | standard |
| 3.34478 | 0.360739 | standard |
| 3.3752 | 0.653828 | standard |
| 3.40556 | 0.348243 | standard |
| 4.4237 | 1.0 | standard |
| 7.32272 | 0.028823 | standard |
| 7.34418 | 0.187492 | standard |
| 7.36621 | 0.298134 | standard |
| 7.38707 | 0.330604 | standard |
| 7.40861 | 0.104653 | standard |
| 7.43083 | 0.225338 | standard |
| 7.45121 | 0.150334 | standard |
| 7.47459 | 0.106975 | standard |
| 7.49956 | 0.190744 | standard |
| 7.51203 | 0.122208 | standard |
| 7.52112 | 0.146407 | standard |
| 7.54219 | 0.109812 | standard |
| 1.81866 | 0.0544912 | standard |
| 1.83875 | 0.177167 | standard |
| 1.85911 | 0.253548 | standard |
| 1.87945 | 0.173262 | standard |
| 1.89953 | 0.0542895 | standard |
| 3.35473 | 0.356404 | standard |
| 3.37501 | 0.658304 | standard |
| 3.39528 | 0.35441 | standard |
| 4.4237 | 1.0 | standard |
| 7.33652 | 0.0322681 | standard |
| 7.3534 | 0.203917 | standard |
| 7.35978 | 0.175699 | standard |
| 7.36742 | 0.309236 | standard |
| 7.38011 | 0.274556 | standard |
| 7.39818 | 0.0603322 | standard |
| 7.41806 | 0.0262782 | standard |
| 7.43596 | 0.192363 | standard |
| 7.44575 | 0.123408 | standard |
| 7.45017 | 0.146904 | standard |
| 7.46472 | 0.107677 | standard |
| 7.50534 | 0.172345 | standard |
| 7.51314 | 0.119389 | standard |
| 7.51917 | 0.126825 | standard |
| 7.52518 | 0.106272 | standard |
| 7.53383 | 0.122223 | standard |
| 1.8289 | 0.0544452 | standard |
| 1.84398 | 0.176798 | standard |
| 1.85922 | 0.253314 | standard |
| 1.87448 | 0.173704 | standard |
| 1.88959 | 0.054233 | standard |
| 3.35973 | 0.355986 | standard |
| 3.37496 | 0.659655 | standard |
| 3.39013 | 0.354689 | standard |
| 4.4237 | 1.0 | standard |
| 7.34342 | 0.0353759 | standard |
| 7.35925 | 0.212999 | standard |
| 7.36797 | 0.309394 | standard |
| 7.37612 | 0.278458 | standard |
| 7.38038 | 0.210929 | standard |
| 7.39251 | 0.0541243 | standard |
| 7.42384 | 0.0157081 | standard |
| 7.43884 | 0.180487 | standard |
| 7.44532 | 0.124083 | standard |
| 7.44799 | 0.124546 | standard |
| 7.46032 | 0.115729 | standard |
| 7.50845 | 0.166526 | standard |
| 7.51406 | 0.122497 | standard |
| 7.51662 | 0.11732 | standard |
| 7.52143 | 0.111749 | standard |
| 7.52384 | 0.109735 | standard |
| 7.52984 | 0.129268 | standard |
| 1.83502 | 0.0542967 | standard |
| 1.84712 | 0.175846 | standard |
| 1.85924 | 0.253198 | standard |
| 1.87146 | 0.174425 | standard |
| 1.88356 | 0.0541909 | standard |
| 3.36277 | 0.354656 | standard |
| 3.37496 | 0.656853 | standard |
| 3.38704 | 0.35529 | standard |
| 4.4237 | 1.0 | standard |
| 7.34748 | 0.0376702 | standard |
| 7.36158 | 0.236475 | standard |
| 7.36821 | 0.304902 | standard |
| 7.37462 | 0.28339 | standard |
| 7.37896 | 0.183717 | standard |
| 7.38891 | 0.0528231 | standard |
| 7.39296 | 0.0305414 | standard |
| 7.42698 | 0.010965 | standard |
| 7.44068 | 0.17442 | standard |
| 7.44551 | 0.130693 | standard |
| 7.45214 | 0.113225 | standard |
| 7.4578 | 0.122344 | standard |
| 7.51038 | 0.162056 | standard |
| 7.51474 | 0.127269 | standard |
| 7.52284 | 0.11735 | standard |
| 7.52747 | 0.134075 | standard |
| 1.83909 | 0.0542038 | standard |
| 1.84915 | 0.174737 | standard |
| 1.85931 | 0.252693 | standard |
| 1.86949 | 0.174677 | standard |
| 1.87954 | 0.054195 | standard |
| 3.36475 | 0.354095 | standard |
| 3.37491 | 0.656994 | standard |
| 3.38503 | 0.354473 | standard |
| 4.4237 | 1.0 | standard |
| 7.34725 | 0.0281779 | standard |
| 7.35021 | 0.0402808 | standard |
| 7.35906 | 0.141669 | standard |
| 7.36283 | 0.199107 | standard |
| 7.36841 | 0.29875 | standard |
| 7.37346 | 0.229846 | standard |
| 7.37795 | 0.168507 | standard |
| 7.38648 | 0.053211 | standard |
| 7.38967 | 0.034531 | standard |
| 7.42885 | 0.008034 | standard |
| 7.44193 | 0.171205 | standard |
| 7.4458 | 0.139008 | standard |
| 7.4522 | 0.119548 | standard |
| 7.45617 | 0.127836 | standard |
| 7.51172 | 0.159952 | standard |
| 7.51528 | 0.134913 | standard |
| 7.52222 | 0.126069 | standard |
| 7.52594 | 0.137881 | standard |
| 1.84204 | 0.0543833 | standard |
| 1.85059 | 0.174784 | standard |
| 1.85932 | 0.252589 | standard |
| 1.86804 | 0.174831 | standard |
| 1.87664 | 0.0542493 | standard |
| 3.36621 | 0.354315 | standard |
| 3.37491 | 0.656755 | standard |
| 3.38355 | 0.354745 | standard |
| 4.4237 | 1.0 | standard |
| 7.34973 | 0.032277 | standard |
| 7.35217 | 0.0431602 | standard |
| 7.35988 | 0.138978 | standard |
| 7.36233 | 0.16174 | standard |
| 7.36506 | 0.167833 | standard |
| 7.36846 | 0.27984 | standard |
| 7.37174 | 0.19335 | standard |
| 7.37464 | 0.174818 | standard |
| 7.3773 | 0.159821 | standard |
| 7.38483 | 0.0543911 | standard |
| 7.38738 | 0.0390401 | standard |
| 7.44282 | 0.169314 | standard |
| 7.446 | 0.147652 | standard |
| 7.4519 | 0.129017 | standard |
| 7.45503 | 0.133197 | standard |
| 7.51266 | 0.160121 | standard |
| 7.51562 | 0.143078 | standard |
| 7.52185 | 0.131848 | standard |
| 7.52485 | 0.140904 | standard |
| 1.84311 | 0.0540705 | standard |
| 1.85119 | 0.174791 | standard |
| 1.85932 | 0.252753 | standard |
| 1.86746 | 0.174802 | standard |
| 1.87547 | 0.0542931 | standard |
| 3.3668 | 0.354207 | standard |
| 3.37491 | 0.65708 | standard |
| 3.38301 | 0.35421 | standard |
| 4.4237 | 1.0 | standard |
| 7.35072 | 0.0345933 | standard |
| 7.35284 | 0.0446277 | standard |
| 7.36016 | 0.138765 | standard |
| 7.36223 | 0.156779 | standard |
| 7.36594 | 0.169965 | standard |
| 7.36852 | 0.26244 | standard |
| 7.37107 | 0.194177 | standard |
| 7.37473 | 0.167914 | standard |
| 7.377 | 0.157803 | standard |
| 7.38415 | 0.0552715 | standard |
| 7.3864 | 0.0415461 | standard |
| 7.44322 | 0.169294 | standard |
| 7.44605 | 0.150058 | standard |
| 7.45176 | 0.131849 | standard |
| 7.45453 | 0.135702 | standard |
| 7.51306 | 0.160241 | standard |
| 7.51577 | 0.147144 | standard |
| 7.52173 | 0.136596 | standard |
| 7.52441 | 0.142722 | standard |
| 1.84419 | 0.0542596 | standard |
| 1.85172 | 0.174323 | standard |
| 1.85932 | 0.252859 | standard |
| 1.86697 | 0.174698 | standard |
| 1.87449 | 0.0543101 | standard |
| 3.36729 | 0.354671 | standard |
| 3.37491 | 0.657592 | standard |
| 3.38248 | 0.354518 | standard |
| 4.4237 | 1.0 | standard |
| 7.35159 | 0.0365231 | standard |
| 7.35353 | 0.0460029 | standard |
| 7.36044 | 0.138563 | standard |
| 7.36231 | 0.154852 | standard |
| 7.36861 | 0.247567 | standard |
| 7.37465 | 0.162101 | standard |
| 7.37683 | 0.154168 | standard |
| 7.38345 | 0.0562284 | standard |
| 7.38566 | 0.0425728 | standard |
| 7.44352 | 0.168701 | standard |
| 7.44612 | 0.151842 | standard |
| 7.45163 | 0.13666 | standard |
| 7.45413 | 0.138313 | standard |
| 7.51346 | 0.162106 | standard |
| 7.51582 | 0.150551 | standard |
| 7.52156 | 0.138283 | standard |
| 7.52406 | 0.1435 | standard |
| 1.84586 | 0.0541456 | standard |
| 1.85258 | 0.174332 | standard |
| 1.85932 | 0.252328 | standard |
| 1.86613 | 0.1747 | standard |
| 1.87282 | 0.0542339 | standard |
| 3.36813 | 0.354383 | standard |
| 3.37491 | 0.656452 | standard |
| 3.38164 | 0.354177 | standard |
| 4.4237 | 1.0 | standard |
| 7.35292 | 0.0399118 | standard |
| 7.35461 | 0.0484879 | standard |
| 7.36079 | 0.139376 | standard |
| 7.36239 | 0.152376 | standard |
| 7.36755 | 0.24554 | standard |
| 7.36962 | 0.252995 | standard |
| 7.37469 | 0.158451 | standard |
| 7.37645 | 0.153155 | standard |
| 7.38247 | 0.0578015 | standard |
| 7.38429 | 0.0460995 | standard |
| 7.44412 | 0.168731 | standard |
| 7.44623 | 0.157533 | standard |
| 7.45142 | 0.141279 | standard |
| 7.45354 | 0.141004 | standard |
| 7.51395 | 0.160922 | standard |
| 7.51607 | 0.153594 | standard |
| 7.52137 | 0.144009 | standard |
| 7.52336 | 0.147456 | standard |
| 1.84659 | 0.0542075 | standard |
| 1.85292 | 0.174147 | standard |
| 1.85934 | 0.252478 | standard |
| 1.86578 | 0.174458 | standard |
| 1.87213 | 0.054098 | standard |
| 3.36847 | 0.353321 | standard |
| 3.37491 | 0.656142 | standard |
| 3.38128 | 0.354194 | standard |
| 4.4237 | 1.0 | standard |
| 7.3535 | 0.0412842 | standard |
| 7.3551 | 0.0495451 | standard |
| 7.36096 | 0.139677 | standard |
| 7.36248 | 0.151047 | standard |
| 7.36751 | 0.251393 | standard |
| 7.36966 | 0.262396 | standard |
| 7.37466 | 0.156969 | standard |
| 7.37637 | 0.150354 | standard |
| 7.38208 | 0.0583068 | standard |
| 7.38382 | 0.0471361 | standard |
| 7.44431 | 0.167413 | standard |
| 7.4463 | 0.159414 | standard |
| 7.45126 | 0.144052 | standard |
| 7.45325 | 0.142053 | standard |
| 7.51425 | 0.163027 | standard |
| 7.51611 | 0.15768 | standard |
| 7.5213 | 0.145662 | standard |
| 7.52317 | 0.148103 | standard |
| 1.84723 | 0.0541275 | standard |
| 1.85327 | 0.174675 | standard |
| 1.85934 | 0.252511 | standard |
| 1.86545 | 0.17463 | standard |
| 1.8715 | 0.0540873 | standard |
| 3.3688 | 0.353532 | standard |
| 3.37491 | 0.65549 | standard |
| 3.38095 | 0.354147 | standard |
| 4.4237 | 1.0 | standard |
| 7.35397 | 0.0426696 | standard |
| 7.3555 | 0.0505999 | standard |
| 7.36103 | 0.140484 | standard |
| 7.36251 | 0.151381 | standard |
| 7.36763 | 0.251733 | standard |
| 7.36956 | 0.259576 | standard |
| 7.37468 | 0.158018 | standard |
| 7.37616 | 0.152102 | standard |
| 7.38169 | 0.0594846 | standard |
| 7.38321 | 0.0493757 | standard |
| 7.44451 | 0.167392 | standard |
| 7.44636 | 0.161552 | standard |
| 7.4512 | 0.146285 | standard |
| 7.45305 | 0.14317 | standard |
| 7.51445 | 0.163651 | standard |
| 7.51617 | 0.16034 | standard |
| 7.52115 | 0.14855 | standard |
| 7.52287 | 0.149387 | standard |
| 1.85003 | 0.054035 | standard |
| 1.85468 | 0.174496 | standard |
| 1.85934 | 0.252272 | standard |
| 1.86407 | 0.174274 | standard |
| 1.8687 | 0.0540391 | standard |
| 3.37019 | 0.352974 | standard |
| 3.37491 | 0.655302 | standard |
| 3.37952 | 0.354604 | standard |
| 4.4237 | 1.0 | standard |
| 7.35621 | 0.0506808 | standard |
| 7.35727 | 0.0567046 | standard |
| 7.36158 | 0.147681 | standard |
| 7.36267 | 0.155501 | standard |
| 7.36687 | 0.148138 | standard |
| 7.36825 | 0.167121 | standard |
| 7.36892 | 0.161124 | standard |
| 7.37042 | 0.141219 | standard |
| 7.37463 | 0.159346 | standard |
| 7.37571 | 0.154561 | standard |
| 7.38002 | 0.0638046 | standard |
| 7.38107 | 0.0564873 | standard |
| 7.44552 | 0.171095 | standard |
| 7.44666 | 0.170407 | standard |
| 7.4507 | 0.153322 | standard |
| 7.45197 | 0.14926 | standard |
| 7.51545 | 0.167426 | standard |
| 7.51658 | 0.167656 | standard |
| 7.52069 | 0.153747 | standard |
| 7.52189 | 0.154206 | standard |