N4-isopropyl-7-methylthieno[3,2-d]pyrimidin-4-amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04332 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H13N3S/c1-6(2)13-10-9-8(11-5-12-10)7(3)4-14-9/h4-6H,1-3H3,(H,11,12,13) | |
| Note 1 | 24?25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N4-isopropyl-7-methylthieno[3,2-d]pyrimidin-4-amine | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 1.291 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.881 |
| 16 | 0 | 1.291 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.881 |
| 17 | 0 | 0 | 1.291 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.881 |
| 18 | 0 | 0 | 0 | 1.291 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 6.881 |
| 19 | 0 | 0 | 0 | 0 | 1.291 | -14.0 | 0 | 0 | 0 | 0 | 0 | 6.881 |
| 20 | 0 | 0 | 0 | 0 | 0 | 1.291 | 0 | 0 | 0 | 0 | 0 | 6.881 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 2.366 | -14.0 | -14.0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.366 | -14.0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.366 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.622 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.393 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.337 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.28545 | 0.997645 | standard |
| 1.29693 | 1.00019 | standard |
| 2.36628 | 0.976665 | standard |
| 4.30294 | 0.00651643 | standard |
| 4.31435 | 0.0324733 | standard |
| 4.32586 | 0.0753726 | standard |
| 4.33725 | 0.104703 | standard |
| 4.34876 | 0.0749999 | standard |
| 4.36023 | 0.0331841 | standard |
| 4.37169 | 0.00652156 | standard |
| 7.62197 | 0.324568 | standard |
| 8.39344 | 0.324323 | standard |
| 1.20339 | 0.887887 | standard |
| 1.3743 | 1.0 | standard |
| 2.36628 | 0.962736 | standard |
| 3.83875 | 0.00904813 | standard |
| 4.00489 | 0.0354931 | standard |
| 4.17584 | 0.068353 | standard |
| 4.34688 | 0.0809701 | standard |
| 4.51877 | 0.0592091 | standard |
| 4.69116 | 0.0243731 | standard |
| 4.86553 | 0.00496312 | standard |
| 7.62197 | 0.320396 | standard |
| 8.39343 | 0.320348 | standard |
| 1.23297 | 0.937527 | standard |
| 1.34729 | 1.00001 | standard |
| 2.36628 | 0.964092 | standard |
| 4.00072 | 0.00794312 | standard |
| 4.1136 | 0.0331073 | standard |
| 4.22793 | 0.069197 | standard |
| 4.34237 | 0.089137 | standard |
| 4.45718 | 0.0653784 | standard |
| 4.57154 | 0.0273651 | standard |
| 4.68675 | 0.005398 | standard |
| 7.62197 | 0.320321 | standard |
| 8.39344 | 0.321209 | standard |
| 1.24768 | 0.958392 | standard |
| 1.33352 | 1.00001 | standard |
| 2.36628 | 0.969027 | standard |
| 4.08339 | 0.007522 | standard |
| 4.16868 | 0.033702 | standard |
| 4.25451 | 0.0715861 | standard |
| 4.34031 | 0.0922772 | standard |
| 4.42627 | 0.0725051 | standard |
| 4.5122 | 0.0298741 | standard |
| 4.59832 | 0.00567212 | standard |
| 7.62197 | 0.321743 | standard |
| 8.39344 | 0.321762 | standard |
| 1.25256 | 0.972658 | standard |
| 1.32888 | 1.0 | standard |
| 2.36628 | 0.974652 | standard |
| 4.11112 | 0.00741413 | standard |
| 4.18709 | 0.0336435 | standard |
| 4.26328 | 0.0719286 | standard |
| 4.33967 | 0.0942073 | standard |
| 4.41625 | 0.0738891 | standard |
| 4.49261 | 0.0326741 | standard |
| 4.56896 | 0.00583613 | standard |
| 7.62197 | 0.324253 | standard |
| 8.39344 | 0.323124 | standard |
| 1.25647 | 0.979526 | standard |
| 1.32516 | 1.00001 | standard |
| 2.36628 | 0.970982 | standard |
| 4.13353 | 0.00725725 | standard |
| 4.20187 | 0.0307936 | standard |
| 4.27051 | 0.0695664 | standard |
| 4.33924 | 0.0954515 | standard |
| 4.40821 | 0.0733493 | standard |
| 4.47696 | 0.03202 | standard |
| 4.54565 | 0.00588613 | standard |
| 7.62197 | 0.323627 | standard |
| 8.39344 | 0.323624 | standard |
| 1.27394 | 1.0 | standard |
| 1.30826 | 0.99991 | standard |
| 2.36628 | 0.975095 | standard |
| 4.23468 | 0.00647812 | standard |
| 4.269 | 0.03123 | standard |
| 4.3034 | 0.0747361 | standard |
| 4.33779 | 0.0982398 | standard |
| 4.3722 | 0.0729314 | standard |
| 4.40659 | 0.032452 | standard |
| 4.44084 | 0.00649912 | standard |
| 7.62197 | 0.323899 | standard |
| 8.39344 | 0.324856 | standard |
| 1.27967 | 0.996446 | standard |
| 1.30263 | 1.00004 | standard |
| 2.36628 | 0.973359 | standard |
| 4.26876 | 0.00645313 | standard |
| 4.29162 | 0.0312365 | standard |
| 4.31456 | 0.0735929 | standard |
| 4.33748 | 0.0988095 | standard |
| 4.36041 | 0.0769885 | standard |
| 4.38329 | 0.0327197 | standard |
| 4.40616 | 0.00649505 | standard |
| 7.62197 | 0.323707 | standard |
| 8.39344 | 0.324015 | standard |
| 1.28258 | 0.999262 | standard |
| 1.29977 | 1.00028 | standard |
| 2.36628 | 0.973337 | standard |
| 4.2858 | 0.00647112 | standard |
| 4.30297 | 0.0316203 | standard |
| 4.32016 | 0.0750193 | standard |
| 4.33736 | 0.0962847 | standard |
| 4.35456 | 0.0762534 | standard |
| 4.37176 | 0.033083 | standard |
| 4.38892 | 0.00650478 | standard |
| 7.62197 | 0.324177 | standard |
| 8.39344 | 0.324177 | standard |
| 1.28431 | 0.999973 | standard |
| 1.29805 | 1.00002 | standard |
| 2.36628 | 0.975699 | standard |
| 4.2961 | 0.00652365 | standard |
| 4.30979 | 0.0330981 | standard |
| 4.32359 | 0.0759989 | standard |
| 4.33733 | 0.100979 | standard |
| 4.35105 | 0.0770972 | standard |
| 4.3648 | 0.031999 | standard |
| 4.37852 | 0.00650265 | standard |
| 7.62197 | 0.325252 | standard |
| 8.39344 | 0.325263 | standard |
| 1.28545 | 1.00001 | standard |
| 1.29693 | 0.998907 | standard |
| 2.36628 | 0.975866 | standard |
| 4.30294 | 0.00651156 | standard |
| 4.31435 | 0.0327541 | standard |
| 4.32586 | 0.0763718 | standard |
| 4.33725 | 0.0997605 | standard |
| 4.34876 | 0.0781245 | standard |
| 4.36023 | 0.0330221 | standard |
| 4.37169 | 0.00651456 | standard |
| 7.62197 | 0.325001 | standard |
| 8.39344 | 0.324961 | standard |
| 1.28626 | 1.00024 | standard |
| 1.29611 | 0.996173 | standard |
| 2.36628 | 0.972545 | standard |
| 4.30779 | 0.00649249 | standard |
| 4.3176 | 0.0329054 | standard |
| 4.32744 | 0.0743704 | standard |
| 4.33725 | 0.0984248 | standard |
| 4.34707 | 0.0741339 | standard |
| 4.35696 | 0.0330674 | standard |
| 4.36673 | 0.00649876 | standard |
| 7.62197 | 0.323757 | standard |
| 8.39344 | 0.323721 | standard |
| 1.28662 | 0.997903 | standard |
| 1.29576 | 1.00001 | standard |
| 2.36628 | 0.976061 | standard |
| 4.30977 | 0.00650057 | standard |
| 4.31889 | 0.0326546 | standard |
| 4.3281 | 0.076461 | standard |
| 4.33725 | 0.0997183 | standard |
| 4.34644 | 0.0790803 | standard |
| 4.35557 | 0.0324214 | standard |
| 4.36475 | 0.00649546 | standard |
| 7.62197 | 0.323844 | standard |
| 8.39344 | 0.324968 | standard |
| 1.28689 | 0.997191 | standard |
| 1.29546 | 1.0 | standard |
| 2.36628 | 0.974772 | standard |
| 4.31146 | 0.00649745 | standard |
| 4.32008 | 0.0328789 | standard |
| 4.32863 | 0.0762004 | standard |
| 4.33725 | 0.0995442 | standard |
| 4.34584 | 0.0769814 | standard |
| 4.35446 | 0.033138 | standard |
| 4.36307 | 0.00650356 | standard |
| 7.62197 | 0.324694 | standard |
| 8.39344 | 0.32465 | standard |
| 1.28735 | 0.997095 | standard |
| 1.29498 | 1.00018 | standard |
| 2.36628 | 0.97374 | standard |
| 4.31433 | 0.00646712 | standard |
| 4.32196 | 0.0311747 | standard |
| 4.32959 | 0.0754643 | standard |
| 4.33724 | 0.0995492 | standard |
| 4.34489 | 0.0768811 | standard |
| 4.35249 | 0.0331432 | standard |
| 4.36019 | 0.00649741 | standard |
| 7.62197 | 0.324565 | standard |
| 8.39344 | 0.324565 | standard |
| 1.28755 | 0.996754 | standard |
| 1.29479 | 1.0002 | standard |
| 2.36628 | 0.97431 | standard |
| 4.31552 | 0.00648337 | standard |
| 4.32276 | 0.0318475 | standard |
| 4.32998 | 0.0759866 | standard |
| 4.33724 | 0.0997147 | standard |
| 4.34449 | 0.0755535 | standard |
| 4.3517 | 0.0329366 | standard |
| 4.35891 | 0.00651365 | standard |
| 7.62197 | 0.324313 | standard |
| 8.39344 | 0.324179 | standard |
| 1.28773 | 1.00001 | standard |
| 1.29465 | 0.999654 | standard |
| 2.36628 | 0.976568 | standard |
| 4.31661 | 0.00651655 | standard |
| 4.32345 | 0.0330926 | standard |
| 4.33038 | 0.0756183 | standard |
| 4.33724 | 0.102086 | standard |
| 4.34415 | 0.0763307 | standard |
| 4.35099 | 0.0331911 | standard |
| 4.35782 | 0.00653065 | standard |
| 7.62197 | 0.325306 | standard |
| 8.39344 | 0.325187 | standard |
| 1.28852 | 0.998572 | standard |
| 1.29387 | 1.00004 | standard |
| 2.36628 | 0.975835 | standard |
| 4.32136 | 0.0064844 | standard |
| 4.32662 | 0.0315483 | standard |
| 4.33196 | 0.0764719 | standard |
| 4.33722 | 0.10404 | standard |
| 4.34251 | 0.0758415 | standard |
| 4.34782 | 0.033111 | standard |
| 4.35306 | 0.00652082 | standard |
| 7.62197 | 0.325273 | standard |
| 8.39344 | 0.325274 | standard |