3-Pyrimidin-2-ylaniline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02451 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Pyrimidin-2-ylaniline | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.408 | 0 | 8.26 | 8.008 | 0 | 0 | 0 |
| 15 | 0 | 7.503 | 0 | 0 | 5.325 | 5.325 | 0 |
| 16 | 0 | 0 | 7.042 | 1.644 | 0 | 0 | 1.644 |
| 17 | 0 | 0 | 0 | 7.582 | 0 | 0 | 1.505 |
| 18 | 0 | 0 | 0 | 0 | 8.859 | 1.5 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.859 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.562 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.0347 | 0.303499 | standard |
| 7.04836 | 0.325937 | standard |
| 7.39404 | 0.241782 | standard |
| 7.40752 | 0.482748 | standard |
| 7.42106 | 0.260009 | standard |
| 7.49463 | 0.261637 | standard |
| 7.50349 | 0.500949 | standard |
| 7.51234 | 0.262236 | standard |
| 7.56165 | 0.631023 | standard |
| 7.57592 | 0.355165 | standard |
| 7.58922 | 0.298392 | standard |
| 8.85427 | 1.00004 | standard |
| 8.86307 | 1.00004 | standard |
| 6.97334 | 0.107763 | standard |
| 7.04376 | 0.14721 | standard |
| 7.11987 | 0.235592 | standard |
| 7.15715 | 0.255747 | standard |
| 7.39389 | 0.490974 | standard |
| 7.51243 | 0.836144 | standard |
| 7.57346 | 1.0 | standard |
| 8.79566 | 0.755868 | standard |
| 8.92805 | 0.624971 | standard |
| 6.96783 | 0.149161 | standard |
| 6.99298 | 0.129545 | standard |
| 7.06201 | 0.186613 | standard |
| 7.09344 | 0.288009 | standard |
| 7.12084 | 0.228916 | standard |
| 7.26395 | 0.160799 | standard |
| 7.40381 | 0.536394 | standard |
| 7.53263 | 1.0 | standard |
| 7.56523 | 0.999799 | standard |
| 8.81586 | 0.862835 | standard |
| 8.90431 | 0.764487 | standard |
| 6.98564 | 0.169659 | standard |
| 7.08361 | 0.279467 | standard |
| 7.20781 | 0.0170721 | standard |
| 7.30012 | 0.142178 | standard |
| 7.40336 | 0.372363 | standard |
| 7.43454 | 0.258162 | standard |
| 7.50243 | 0.689853 | standard |
| 7.56462 | 1.0 | standard |
| 7.62445 | 0.155295 | standard |
| 7.64334 | 0.138263 | standard |
| 8.82631 | 0.801872 | standard |
| 8.89265 | 0.733659 | standard |
| 6.99198 | 0.17872 | standard |
| 7.08 | 0.277408 | standard |
| 7.31224 | 0.141173 | standard |
| 7.4039 | 0.353397 | standard |
| 7.443 | 0.239445 | standard |
| 7.50054 | 0.573681 | standard |
| 7.56242 | 1.00001 | standard |
| 7.61957 | 0.154896 | standard |
| 7.63692 | 0.147016 | standard |
| 8.82982 | 0.794401 | standard |
| 8.88879 | 0.734843 | standard |
| 6.99717 | 0.199572 | standard |
| 7.07692 | 0.295205 | standard |
| 7.32193 | 0.151283 | standard |
| 7.40445 | 0.364739 | standard |
| 7.44963 | 0.253653 | standard |
| 7.50208 | 0.516748 | standard |
| 7.56056 | 1.0 | standard |
| 7.6156 | 0.16722 | standard |
| 7.63116 | 0.167563 | standard |
| 8.83259 | 0.847236 | standard |
| 8.88573 | 0.790063 | standard |
| 7.01999 | 0.278287 | standard |
| 7.06086 | 0.341691 | standard |
| 7.36694 | 0.198671 | standard |
| 7.40615 | 0.413658 | standard |
| 7.44634 | 0.259732 | standard |
| 7.4767 | 0.274922 | standard |
| 7.50325 | 0.51019 | standard |
| 7.52998 | 0.299297 | standard |
| 7.56042 | 0.979522 | standard |
| 7.56625 | 0.929847 | standard |
| 7.60476 | 0.259627 | standard |
| 8.84551 | 1.00001 | standard |
| 8.87208 | 0.983907 | standard |
| 7.02741 | 0.292065 | standard |
| 7.05481 | 0.334526 | standard |
| 7.38041 | 0.228917 | standard |
| 7.40702 | 0.464521 | standard |
| 7.43395 | 0.268351 | standard |
| 7.48573 | 0.265916 | standard |
| 7.50339 | 0.505683 | standard |
| 7.52116 | 0.271363 | standard |
| 7.56219 | 0.764133 | standard |
| 7.56563 | 0.803134 | standard |
| 7.5967 | 0.280733 | standard |
| 8.84986 | 1.00007 | standard |
| 8.86758 | 1.00007 | standard |
| 7.03108 | 0.297491 | standard |
| 7.05164 | 0.329662 | standard |
| 7.3872 | 0.23808 | standard |
| 7.40735 | 0.478052 | standard |
| 7.42755 | 0.2653 | standard |
| 7.49018 | 0.263519 | standard |
| 7.50344 | 0.503074 | standard |
| 7.5167 | 0.265677 | standard |
| 7.56164 | 0.661314 | standard |
| 7.56472 | 0.552425 | standard |
| 7.57292 | 0.407968 | standard |
| 7.59286 | 0.289145 | standard |
| 8.85204 | 1.00018 | standard |
| 8.8653 | 1.00018 | standard |
| 7.03321 | 0.301192 | standard |
| 7.0497 | 0.32638 | standard |
| 7.39132 | 0.240319 | standard |
| 7.40743 | 0.480885 | standard |
| 7.42374 | 0.262228 | standard |
| 7.49285 | 0.262201 | standard |
| 7.50349 | 0.501814 | standard |
| 7.51412 | 0.263263 | standard |
| 7.56166 | 0.639561 | standard |
| 7.57475 | 0.369384 | standard |
| 7.59063 | 0.294416 | standard |
| 8.85338 | 1.00004 | standard |
| 8.86396 | 1.00004 | standard |
| 7.0347 | 0.3035 | standard |
| 7.04836 | 0.325939 | standard |
| 7.39404 | 0.241782 | standard |
| 7.40752 | 0.482748 | standard |
| 7.42106 | 0.260009 | standard |
| 7.49463 | 0.261638 | standard |
| 7.50349 | 0.500949 | standard |
| 7.51234 | 0.262237 | standard |
| 7.56165 | 0.631027 | standard |
| 7.57592 | 0.355168 | standard |
| 7.58922 | 0.298394 | standard |
| 8.85427 | 1.00004 | standard |
| 8.86307 | 1.00004 | standard |
| 7.03568 | 0.303584 | standard |
| 7.04748 | 0.324838 | standard |
| 7.39598 | 0.242634 | standard |
| 7.40755 | 0.481885 | standard |
| 7.41917 | 0.258488 | standard |
| 7.49592 | 0.261551 | standard |
| 7.50349 | 0.50076 | standard |
| 7.51106 | 0.261922 | standard |
| 7.56167 | 0.627723 | standard |
| 7.57671 | 0.348413 | standard |
| 7.58811 | 0.302166 | standard |
| 8.85486 | 1.00004 | standard |
| 8.86248 | 1.00004 | standard |
| 7.03608 | 0.30563 | standard |
| 7.04708 | 0.323618 | standard |
| 7.39677 | 0.24281 | standard |
| 7.40758 | 0.482766 | standard |
| 7.41843 | 0.25796 | standard |
| 7.49641 | 0.261174 | standard |
| 7.50349 | 0.500091 | standard |
| 7.51056 | 0.261474 | standard |
| 7.56167 | 0.625488 | standard |
| 7.57712 | 0.344674 | standard |
| 7.58773 | 0.302543 | standard |
| 8.85516 | 1.00004 | standard |
| 8.86218 | 1.00004 | standard |
| 7.03648 | 0.309193 | standard |
| 7.04679 | 0.321308 | standard |
| 7.39746 | 0.241585 | standard |
| 7.40758 | 0.478469 | standard |
| 7.41774 | 0.260987 | standard |
| 7.49681 | 0.260959 | standard |
| 7.50349 | 0.499867 | standard |
| 7.51017 | 0.261208 | standard |
| 7.5617 | 0.627303 | standard |
| 7.57743 | 0.340546 | standard |
| 7.58744 | 0.30188 | standard |
| 8.85536 | 1.00004 | standard |
| 8.86199 | 1.00004 | standard |
| 7.03696 | 0.310041 | standard |
| 7.04618 | 0.320195 | standard |
| 7.3986 | 0.241195 | standard |
| 7.40759 | 0.484341 | standard |
| 7.41665 | 0.259536 | standard |
| 7.4976 | 0.260958 | standard |
| 7.50349 | 0.499441 | standard |
| 7.50937 | 0.26113 | standard |
| 7.56172 | 0.627243 | standard |
| 7.57793 | 0.335173 | standard |
| 7.58679 | 0.305751 | standard |
| 8.85575 | 1.00004 | standard |
| 8.86159 | 1.00004 | standard |
| 7.03727 | 0.313553 | standard |
| 7.04599 | 0.317896 | standard |
| 7.3991 | 0.241913 | standard |
| 7.40762 | 0.487124 | standard |
| 7.41615 | 0.259395 | standard |
| 7.4979 | 0.260851 | standard |
| 7.50354 | 0.500901 | standard |
| 7.50908 | 0.261565 | standard |
| 7.56172 | 0.628329 | standard |
| 7.57817 | 0.339085 | standard |
| 7.58655 | 0.302869 | standard |
| 8.85585 | 1.00004 | standard |
| 8.86149 | 1.00004 | standard |
| 7.03746 | 0.311342 | standard |
| 7.04568 | 0.318233 | standard |
| 7.3995 | 0.241903 | standard |
| 7.40762 | 0.485923 | standard |
| 7.41575 | 0.258492 | standard |
| 7.49819 | 0.260539 | standard |
| 7.50354 | 0.500259 | standard |
| 7.50878 | 0.261267 | standard |
| 7.56172 | 0.629174 | standard |
| 7.57838 | 0.334948 | standard |
| 7.58635 | 0.30359 | standard |
| 8.85605 | 1.00004 | standard |
| 8.86129 | 1.00004 | standard |
| 7.03846 | 0.312539 | standard |
| 7.0448 | 0.312539 | standard |
| 7.40138 | 0.241644 | standard |
| 7.40762 | 0.482741 | standard |
| 7.41387 | 0.2586 | standard |
| 7.49938 | 0.260022 | standard |
| 7.50354 | 0.499948 | standard |
| 7.50759 | 0.260844 | standard |
| 7.56171 | 0.617576 | standard |
| 7.57928 | 0.332443 | standard |
| 7.58542 | 0.30987 | standard |
| 8.85664 | 1.00004 | standard |
| 8.8607 | 1.00004 | standard |