N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea
Simulation outputs:
Parameter | Value | |
Field strength | 600.01(MHz) | |
RMSD of the fit | 0.25440 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19) | |
Note 1 | contaminant 3.53,3.64 | |
Note 2 | 34,35?32,33 (one pair is missing) | |
Note 3 | 29?30 |
Sample description:
Compound | Type | Concentration |
---|---|---|
N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea | Solute | 75uM |
DSS | Reference | 15uM |
bis-Tris-d19 | Buffer | 11mM |
NaCl | . | 150mM |
NaN3 | . | 0.04%. |
Na Formate | . | 200uM |
Spin System Matrix
20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
20 | 3.021 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
21 | 0 | 3.021 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
22 | 0 | 0 | 3.021 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
23 | 0 | 0 | 0 | 7.33 | 8.882 | 8.882 | 0 | 1.902 | 1.902 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
24 | 0 | 0 | 0 | 0 | 7.388 | 1.5 | 0 | 7.868 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
25 | 0 | 0 | 0 | 0 | 0 | 7.388 | 0 | 0 | 7.868 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
26 | 0 | 0 | 0 | 0 | 0 | 0 | 7.414 | 0 | 0 | 8.796 | 5.376 | 0 | 0 | 0 | 0 | 0 |
27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.215 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.215 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.72 | 1.477 | 1.477 | 0 | 0 | 0 | 0 |
30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.419 | 0 | 0 | 0 | 0 | 0 |
31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.354 | 0 | 0 | 0 | 0 |
32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.074 | -14.0 | 0 | 0 |
33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.074 | 0 | 0 |
34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.738 | 10.13 |
35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.734 |
Spectra
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PPM | Amplitude | Peak Type |
---|---|---|
3.02091 | 1.0 | standard |
4.73609 | 0.643459 | standard |
5.07347 | 0.666683 | standard |
7.20937 | 0.186626 | standard |
7.21976 | 0.185982 | standard |
7.22228 | 0.198085 | standard |
7.31392 | 0.0321336 | standard |
7.31689 | 0.0232924 | standard |
7.32352 | 0.0330762 | standard |
7.32846 | 0.0978385 | standard |
7.33317 | 0.0395174 | standard |
7.34002 | 0.057801 | standard |
7.34297 | 0.0832357 | standard |
7.34589 | 0.0495081 | standard |
7.37542 | 0.181691 | standard |
7.38828 | 0.226769 | standard |
7.40183 | 0.164303 | standard |
7.4106 | 0.0980832 | standard |
7.41622 | 0.100782 | standard |
7.42527 | 0.0930553 | standard |
7.71258 | 0.116926 | standard |
7.7272 | 0.106251 | standard |
8.3528 | 0.222605 | standard |
8.35463 | 0.222617 | standard |
8.41383 | 0.116309 | standard |
8.41568 | 0.118841 | standard |
8.42268 | 0.118794 | standard |
8.42452 | 0.116237 | standard |
3.02091 | 1.0 | standard |
4.73615 | 0.670602 | standard |
5.07346 | 0.670662 | standard |
7.07421 | 0.0567321 | standard |
7.31649 | 0.906635 | standard |
7.41263 | 0.287809 | standard |
7.54461 | 0.218497 | standard |
7.64661 | 0.181816 | standard |
7.85957 | 0.0538761 | standard |
8.34227 | 0.362596 | standard |
8.46128 | 0.12547 | standard |
8.5059 | 0.105107 | standard |
3.02091 | 1.0 | standard |
4.73614 | 0.668278 | standard |
5.07347 | 0.668375 | standard |
7.1484 | 0.0763761 | standard |
7.2159 | 0.180353 | standard |
7.27687 | 0.455818 | standard |
7.32879 | 0.55675 | standard |
7.4243 | 0.220276 | standard |
7.51014 | 0.171779 | standard |
7.66332 | 0.160693 | standard |
7.80865 | 0.06729 | standard |
8.36375 | 0.344734 | standard |
8.45111 | 0.119821 | standard |
8.47546 | 0.109781 | standard |
3.02091 | 1.0 | standard |
4.73609 | 0.667062 | standard |
5.07347 | 0.667145 | standard |
7.13655 | 0.063504 | standard |
7.1735 | 0.100468 | standard |
7.21499 | 0.176313 | standard |
7.26313 | 0.257456 | standard |
7.28825 | 0.242115 | standard |
7.33773 | 0.424054 | standard |
7.36364 | 0.354723 | standard |
7.42379 | 0.239039 | standard |
7.48999 | 0.149151 | standard |
7.67435 | 0.149038 | standard |
7.78385 | 0.0765531 | standard |
8.3488 | 0.249174 | standard |
8.36236 | 0.271634 | standard |
8.44431 | 0.118687 | standard |
8.46083 | 0.112171 | standard |
3.02091 | 1.0 | standard |
4.73609 | 0.667177 | standard |
5.07347 | 0.667403 | standard |
7.14749 | 0.0715412 | standard |
7.17741 | 0.108411 | standard |
7.21482 | 0.181867 | standard |
7.25764 | 0.234496 | standard |
7.34064 | 0.400994 | standard |
7.36042 | 0.353885 | standard |
7.40642 | 0.204421 | standard |
7.42087 | 0.229979 | standard |
7.48273 | 0.142394 | standard |
7.67848 | 0.145198 | standard |
7.77588 | 0.0801192 | standard |
8.3487 | 0.241491 | standard |
8.36049 | 0.252751 | standard |
8.3799 | 0.171993 | standard |
8.3969 | 0.143362 | standard |
8.44182 | 0.118546 | standard |
8.45605 | 0.113027 | standard |
3.02091 | 1.0 | standard |
4.73609 | 0.667054 | standard |
5.07347 | 0.667331 | standard |
7.15581 | 0.0773101 | standard |
7.18108 | 0.113616 | standard |
7.21661 | 0.183525 | standard |
7.25396 | 0.228812 | standard |
7.31471 | 0.177932 | standard |
7.34333 | 0.400782 | standard |
7.39374 | 0.213756 | standard |
7.41406 | 0.207939 | standard |
7.47669 | 0.137051 | standard |
7.68191 | 0.142187 | standard |
7.76962 | 0.0830425 | standard |
8.34896 | 0.237203 | standard |
8.35942 | 0.243505 | standard |
8.38594 | 0.151189 | standard |
8.39919 | 0.138225 | standard |
8.43974 | 0.118339 | standard |
8.45227 | 0.113429 | standard |
3.02091 | 1.0 | standard |
4.73614 | 0.66535 | standard |
5.07347 | 0.666819 | standard |
7.18931 | 0.114433 | standard |
7.19881 | 0.150448 | standard |
7.22441 | 0.181204 | standard |
7.2366 | 0.214745 | standard |
7.27526 | 0.0270559 | standard |
7.28704 | 0.0255452 | standard |
7.32008 | 0.0824509 | standard |
7.34521 | 0.162611 | standard |
7.35709 | 0.326153 | standard |
7.39365 | 0.206381 | standard |
7.42068 | 0.142255 | standard |
7.447 | 0.127391 | standard |
7.6993 | 0.127247 | standard |
7.74324 | 0.0969099 | standard |
8.35112 | 0.2264 | standard |
8.35643 | 0.226805 | standard |
8.40316 | 0.119958 | standard |
8.40889 | 0.121929 | standard |
8.42972 | 0.119385 | standard |
8.43545 | 0.116499 | standard |
3.02091 | 1.0 | standard |
4.73614 | 0.663833 | standard |
5.07347 | 0.666735 | standard |
7.20431 | 0.174101 | standard |
7.22316 | 0.1807 | standard |
7.22977 | 0.207847 | standard |
7.26931 | 0.00617225 | standard |
7.28925 | 0.0143934 | standard |
7.29531 | 0.0221856 | standard |
7.30272 | 0.0197785 | standard |
7.30809 | 0.0218471 | standard |
7.32419 | 0.0913588 | standard |
7.3445 | 0.0897154 | standard |
7.35122 | 0.130858 | standard |
7.3664 | 0.222997 | standard |
7.3894 | 0.277869 | standard |
7.40718 | 0.117471 | standard |
7.41841 | 0.14319 | standard |
7.43643 | 0.101806 | standard |
7.70579 | 0.121508 | standard |
7.73507 | 0.102037 | standard |
8.35194 | 0.223772 | standard |
8.35559 | 0.223879 | standard |
8.40853 | 0.11758 | standard |
8.41223 | 0.11997 | standard |
8.42622 | 0.119591 | standard |
8.42992 | 0.11698 | standard |
3.02091 | 1.0 | standard |
4.73609 | 0.660283 | standard |
5.07347 | 0.666704 | standard |
7.20668 | 0.183774 | standard |
7.22166 | 0.180308 | standard |
7.22608 | 0.200636 | standard |
7.30477 | 0.0259701 | standard |
7.30979 | 0.0204087 | standard |
7.3168 | 0.0262819 | standard |
7.3264 | 0.0961384 | standard |
7.33523 | 0.0395214 | standard |
7.3429 | 0.072228 | standard |
7.3476 | 0.102536 | standard |
7.35266 | 0.0603056 | standard |
7.37058 | 0.199441 | standard |
7.38884 | 0.224086 | standard |
7.39513 | 0.172867 | standard |
7.40889 | 0.149256 | standard |
7.41716 | 0.121306 | standard |
7.43091 | 0.0968925 | standard |
7.70917 | 0.118832 | standard |
7.73111 | 0.104064 | standard |
8.35239 | 0.224425 | standard |
8.35504 | 0.224466 | standard |
8.41111 | 0.116218 | standard |
8.41397 | 0.118746 | standard |
8.42451 | 0.119708 | standard |
8.4272 | 0.117235 | standard |
3.02091 | 1.0 | standard |
4.73614 | 0.653946 | standard |
5.07347 | 0.666691 | standard |
7.20821 | 0.186967 | standard |
7.22063 | 0.183551 | standard |
7.2237 | 0.198913 | standard |
7.31031 | 0.0294043 | standard |
7.31404 | 0.0218584 | standard |
7.32105 | 0.029892 | standard |
7.32764 | 0.0978619 | standard |
7.33403 | 0.038338 | standard |
7.34136 | 0.0633275 | standard |
7.34499 | 0.0908391 | standard |
7.34859 | 0.0534475 | standard |
7.37333 | 0.189346 | standard |
7.3885 | 0.225673 | standard |
7.39924 | 0.111583 | standard |
7.40961 | 0.126557 | standard |
7.4167 | 0.104321 | standard |
7.42754 | 0.0945704 | standard |
7.71119 | 0.117923 | standard |
7.72878 | 0.105431 | standard |
8.35267 | 0.22296 | standard |
8.35486 | 0.222981 | standard |
8.41271 | 0.116502 | standard |
8.41493 | 0.118949 | standard |
8.42343 | 0.118867 | standard |
8.42564 | 0.116377 | standard |
3.02091 | 1.0 | standard |
4.73609 | 0.643459 | standard |
5.07347 | 0.666684 | standard |
7.20937 | 0.186627 | standard |
7.21976 | 0.185984 | standard |
7.22228 | 0.198087 | standard |
7.31392 | 0.0321336 | standard |
7.31689 | 0.0232924 | standard |
7.32352 | 0.0330762 | standard |
7.32846 | 0.0978385 | standard |
7.33317 | 0.0395174 | standard |
7.34002 | 0.057802 | standard |
7.34297 | 0.0832367 | standard |
7.34589 | 0.0495091 | standard |
7.37542 | 0.181693 | standard |
7.38828 | 0.226771 | standard |
7.40183 | 0.164303 | standard |
7.4106 | 0.0980841 | standard |
7.41622 | 0.100783 | standard |
7.42527 | 0.0930554 | standard |
7.71258 | 0.116927 | standard |
7.7272 | 0.106252 | standard |
8.3528 | 0.222606 | standard |
8.35463 | 0.222618 | standard |
8.41383 | 0.11631 | standard |
8.41568 | 0.118842 | standard |
8.42268 | 0.118795 | standard |
8.42452 | 0.116238 | standard |
3.02091 | 1.0 | standard |
4.73614 | 0.627413 | standard |
5.07347 | 0.666679 | standard |
7.21012 | 0.188729 | standard |
7.21908 | 0.18722 | standard |
7.22127 | 0.197444 | standard |
7.31412 | 0.0217778 | standard |
7.31644 | 0.0341483 | standard |
7.319 | 0.0242972 | standard |
7.32897 | 0.0986084 | standard |
7.33899 | 0.053711 | standard |
7.3415 | 0.0781457 | standard |
7.37697 | 0.176481 | standard |
7.38818 | 0.228823 | standard |
7.40095 | 0.111118 | standard |
7.40313 | 0.122256 | standard |
7.41101 | 0.0942072 | standard |
7.41593 | 0.0987392 | standard |
7.42358 | 0.0920472 | standard |
7.71363 | 0.115289 | standard |
7.7261 | 0.106704 | standard |
8.35297 | 0.224064 | standard |
8.35446 | 0.224072 | standard |
8.41459 | 0.117014 | standard |
8.4161 | 0.119389 | standard |
8.42212 | 0.117432 | standard |
8.4238 | 0.114767 | standard |
3.02091 | 1.0 | standard |
4.72247 | 0.0129974 | standard |
4.73614 | 0.622107 | standard |
4.74981 | 0.0129984 | standard |
5.07347 | 0.666678 | standard |
7.21046 | 0.191531 | standard |
7.21888 | 0.190636 | standard |
7.22086 | 0.197404 | standard |
7.31743 | 0.0354027 | standard |
7.31982 | 0.0255904 | standard |
7.32912 | 0.0986209 | standard |
7.33848 | 0.0526115 | standard |
7.34081 | 0.0766371 | standard |
7.37764 | 0.176163 | standard |
7.38813 | 0.227224 | standard |
7.39965 | 0.103533 | standard |
7.40399 | 0.100311 | standard |
7.41122 | 0.0941172 | standard |
7.41574 | 0.0987253 | standard |
7.42299 | 0.0919896 | standard |
7.71402 | 0.115621 | standard |
7.72571 | 0.107548 | standard |
8.35303 | 0.223202 | standard |
8.35449 | 0.223208 | standard |
8.41485 | 0.116576 | standard |
8.41633 | 0.119129 | standard |
8.42193 | 0.119105 | standard |
8.4234 | 0.116539 | standard |
3.02091 | 1.0 | standard |
4.72324 | 0.013747 | standard |
4.73614 | 0.616275 | standard |
4.74904 | 0.013792 | standard |
5.07347 | 0.666373 | standard |
7.20908 | 0.169889 | standard |
7.21078 | 0.189864 | standard |
7.21866 | 0.191429 | standard |
7.22048 | 0.198838 | standard |
7.31827 | 0.0363967 | standard |
7.32052 | 0.0259763 | standard |
7.32926 | 0.099851 | standard |
7.33806 | 0.0511719 | standard |
7.34026 | 0.0749162 | standard |
7.37823 | 0.172304 | standard |
7.38811 | 0.227776 | standard |
7.39884 | 0.104894 | standard |
7.40463 | 0.0933771 | standard |
7.41141 | 0.0936744 | standard |
7.41564 | 0.0983057 | standard |
7.42239 | 0.0916997 | standard |
7.7143 | 0.115864 | standard |
7.72531 | 0.107313 | standard |
8.35301 | 0.222004 | standard |
8.35442 | 0.222009 | standard |
8.41512 | 0.115893 | standard |
8.41654 | 0.11851 | standard |
8.42184 | 0.120812 | standard |
8.42308 | 0.118498 | standard |
3.02091 | 1.0 | standard |
4.7246 | 0.0156319 | standard |
4.73609 | 0.590011 | standard |
4.74768 | 0.0155317 | standard |
5.07347 | 0.66664 | standard |
7.20966 | 0.173538 | standard |
7.21121 | 0.191816 | standard |
7.21819 | 0.190889 | standard |
7.21994 | 0.194888 | standard |
7.31971 | 0.0379886 | standard |
7.3216 | 0.0271291 | standard |
7.32946 | 0.10013 | standard |
7.33737 | 0.0484366 | standard |
7.33928 | 0.0722089 | standard |
7.37919 | 0.170287 | standard |
7.38803 | 0.227922 | standard |
7.39754 | 0.106831 | standard |
7.40564 | 0.0893503 | standard |
7.41171 | 0.0933525 | standard |
7.41544 | 0.0978087 | standard |
7.4214 | 0.0913258 | standard |
7.7149 | 0.115437 | standard |
7.72473 | 0.108653 | standard |
8.35308 | 0.221621 | standard |
8.35435 | 0.221624 | standard |
8.41563 | 0.118531 | standard |
8.41673 | 0.120794 | standard |
8.42149 | 0.118177 | standard |
8.42277 | 0.115606 | standard |
3.02091 | 1.0 | standard |
4.72519 | 0.016595 | standard |
4.73609 | 0.58231 | standard |
4.74709 | 0.0164892 | standard |
5.07347 | 0.666657 | standard |
7.20992 | 0.173416 | standard |
7.21144 | 0.191706 | standard |
7.21797 | 0.189862 | standard |
7.21967 | 0.195377 | standard |
7.3203 | 0.038546 | standard |
7.32211 | 0.0274051 | standard |
7.32957 | 0.100734 | standard |
7.33708 | 0.0481083 | standard |
7.33883 | 0.0712183 | standard |
7.37964 | 0.170657 | standard |
7.38804 | 0.227607 | standard |
7.39699 | 0.108826 | standard |
7.40614 | 0.0885015 | standard |
7.41181 | 0.0932075 | standard |
7.41534 | 0.0974437 | standard |
7.42101 | 0.0910046 | standard |
7.71522 | 0.115508 | standard |
7.72442 | 0.107898 | standard |
8.35317 | 0.221969 | standard |
8.35435 | 0.221972 | standard |
8.41578 | 0.115876 | standard |
8.41697 | 0.11847 | standard |
8.42138 | 0.118458 | standard |
8.42258 | 0.115858 | standard |
3.02091 | 1.0 | standard |
4.72567 | 0.0174989 | standard |
4.73614 | 0.55609 | standard |
4.74661 | 0.0174995 | standard |
5.07347 | 0.666673 | standard |
7.21017 | 0.17559 | standard |
7.21159 | 0.192142 | standard |
7.21786 | 0.191995 | standard |
7.21943 | 0.19645 | standard |
7.31919 | 0.024779 | standard |
7.32085 | 0.0392289 | standard |
7.32248 | 0.0280302 | standard |
7.32965 | 0.10076 | standard |
7.33674 | 0.0467796 | standard |
7.33849 | 0.0702896 | standard |
7.38001 | 0.168865 | standard |
7.38795 | 0.229842 | standard |
7.39652 | 0.110723 | standard |
7.40644 | 0.0883551 | standard |
7.41191 | 0.0932465 | standard |
7.41524 | 0.0968596 | standard |
7.42061 | 0.0906816 | standard |
7.7154 | 0.114164 | standard |
7.72422 | 0.108915 | standard |
8.35317 | 0.22314 | standard |
8.35426 | 0.223143 | standard |
8.41597 | 0.116506 | standard |
8.41707 | 0.119027 | standard |
8.42128 | 0.119017 | standard |
8.42238 | 0.116492 | standard |
3.02091 | 1.0 | standard |
4.72783 | 0.0235962 | standard |
4.73588 | 0.448613 | standard |
4.7364 | 0.448614 | standard |
4.74435 | 0.0239651 | standard |
5.07347 | 0.666749 | standard |
7.21126 | 0.181115 | standard |
7.21237 | 0.191975 | standard |
7.21723 | 0.193907 | standard |
7.21842 | 0.194586 | standard |
7.32313 | 0.0423795 | standard |
7.32442 | 0.029369 | standard |
7.32994 | 0.10182 | standard |
7.33542 | 0.0442626 | standard |
7.3367 | 0.0654943 | standard |
7.38174 | 0.166451 | standard |
7.38791 | 0.228799 | standard |
7.39447 | 0.117495 | standard |
7.40813 | 0.0882503 | standard |
7.4123 | 0.0943148 | standard |
7.41485 | 0.095032 | standard |
7.41902 | 0.0884972 | standard |
7.7164 | 0.112277 | standard |
7.72312 | 0.111096 | standard |
8.35335 | 0.227372 | standard |
8.35408 | 0.227373 | standard |
8.41675 | 0.118753 | standard |
8.41749 | 0.121066 | standard |
8.42073 | 0.117365 | standard |
8.42166 | 0.114532 | standard |