N-methyl-4-pyrimidin-2-ylbenzylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02375 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3 | |
| Note 1 | 21,22?20,21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-4-pyrimidin-2-ylbenzylamine | 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 | 2.771 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.771 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.771 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.544 | 0 | 0 | 0 | 0 | 5.269 | 5.269 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 8.216 | 1.5 | 8.585 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 8.216 | 0 | 8.585 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.659 | 1.5 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.659 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.901 | 1.5 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.901 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.32 | -14.0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.32 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.665166 | standard |
| 7.5352 | 0.0898721 | standard |
| 7.54401 | 0.172391 | standard |
| 7.55281 | 0.0899169 | standard |
| 7.65149 | 0.281607 | standard |
| 7.66565 | 0.284814 | standard |
| 8.20921 | 0.28474 | standard |
| 8.22337 | 0.282887 | standard |
| 8.89647 | 0.34433 | standard |
| 8.90523 | 0.344628 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.66677 | standard |
| 7.40738 | 0.0873522 | standard |
| 7.53426 | 0.34168 | standard |
| 7.67369 | 0.167658 | standard |
| 7.74609 | 0.397066 | standard |
| 8.1286 | 0.385878 | standard |
| 8.34343 | 0.186638 | standard |
| 8.83846 | 0.372739 | standard |
| 8.96945 | 0.30951 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.665587 | standard |
| 7.45388 | 0.0864832 | standard |
| 7.54392 | 0.224787 | standard |
| 7.57756 | 0.254766 | standard |
| 7.62713 | 0.145706 | standard |
| 7.72092 | 0.355542 | standard |
| 8.15389 | 0.351302 | standard |
| 8.29647 | 0.216348 | standard |
| 8.85852 | 0.364169 | standard |
| 8.94597 | 0.322539 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666699 | standard |
| 7.47681 | 0.0865051 | standard |
| 7.54269 | 0.184857 | standard |
| 7.60225 | 0.309777 | standard |
| 7.7069 | 0.337254 | standard |
| 8.16795 | 0.334883 | standard |
| 8.27467 | 0.23261 | standard |
| 8.86876 | 0.35975 | standard |
| 8.93446 | 0.328653 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.664292 | standard |
| 7.4845 | 0.086486 | standard |
| 7.54289 | 0.180258 | standard |
| 7.60561 | 0.31812 | standard |
| 7.70204 | 0.330765 | standard |
| 8.17281 | 0.328662 | standard |
| 8.26765 | 0.237732 | standard |
| 8.87227 | 0.357657 | standard |
| 8.93065 | 0.32995 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.665294 | standard |
| 7.49052 | 0.0866334 | standard |
| 7.54308 | 0.178044 | standard |
| 7.61218 | 0.269514 | standard |
| 7.698 | 0.326058 | standard |
| 8.17685 | 0.324504 | standard |
| 8.2621 | 0.242269 | standard |
| 8.87505 | 0.356547 | standard |
| 8.92763 | 0.331686 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666195 | standard |
| 7.51749 | 0.0907966 | standard |
| 7.54376 | 0.173422 | standard |
| 7.57003 | 0.0924077 | standard |
| 7.63652 | 0.263201 | standard |
| 7.67913 | 0.30505 | standard |
| 8.19573 | 0.30461 | standard |
| 8.23833 | 0.262147 | standard |
| 8.88781 | 0.345518 | standard |
| 8.91408 | 0.343791 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.665843 | standard |
| 7.5264 | 0.0903028 | standard |
| 7.54391 | 0.172838 | standard |
| 7.56142 | 0.0906986 | standard |
| 7.6441 | 0.269456 | standard |
| 7.67244 | 0.297643 | standard |
| 8.20242 | 0.297423 | standard |
| 8.23075 | 0.269721 | standard |
| 8.89212 | 0.344709 | standard |
| 8.90963 | 0.344708 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.66632 | standard |
| 7.53085 | 0.0901907 | standard |
| 7.54396 | 0.172704 | standard |
| 7.55706 | 0.0903475 | standard |
| 7.64774 | 0.275926 | standard |
| 7.6691 | 0.290246 | standard |
| 8.20576 | 0.290121 | standard |
| 8.22711 | 0.275738 | standard |
| 8.89429 | 0.344667 | standard |
| 8.90745 | 0.344666 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666457 | standard |
| 7.53352 | 0.0901522 | standard |
| 7.54396 | 0.172564 | standard |
| 7.55449 | 0.0901242 | standard |
| 7.65001 | 0.277763 | standard |
| 7.66703 | 0.289525 | standard |
| 8.20783 | 0.289443 | standard |
| 8.22485 | 0.27765 | standard |
| 8.89563 | 0.344923 | standard |
| 8.90612 | 0.344923 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.664176 | standard |
| 7.5352 | 0.0898182 | standard |
| 7.54401 | 0.172288 | standard |
| 7.55281 | 0.0898639 | standard |
| 7.65149 | 0.28144 | standard |
| 7.66565 | 0.284646 | standard |
| 8.20921 | 0.284571 | standard |
| 8.22337 | 0.282719 | standard |
| 8.89647 | 0.344125 | standard |
| 8.90523 | 0.344423 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666 | standard |
| 7.53649 | 0.0899315 | standard |
| 7.54401 | 0.172481 | standard |
| 7.55152 | 0.0899593 | standard |
| 7.65247 | 0.282147 | standard |
| 7.66467 | 0.284638 | standard |
| 8.21019 | 0.284594 | standard |
| 8.22239 | 0.282092 | standard |
| 8.89711 | 0.34476 | standard |
| 8.90463 | 0.34476 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666576 | standard |
| 7.53698 | 0.0899384 | standard |
| 7.54401 | 0.172516 | standard |
| 7.55103 | 0.0899613 | standard |
| 7.65286 | 0.282128 | standard |
| 7.66428 | 0.284461 | standard |
| 8.21058 | 0.284422 | standard |
| 8.222 | 0.28208 | standard |
| 8.89731 | 0.344858 | standard |
| 8.90434 | 0.344858 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666615 | standard |
| 7.53748 | 0.0900271 | standard |
| 7.54401 | 0.172519 | standard |
| 7.55063 | 0.0898768 | standard |
| 7.65325 | 0.282891 | standard |
| 7.66387 | 0.284988 | standard |
| 8.21098 | 0.28317 | standard |
| 8.2216 | 0.282871 | standard |
| 8.89756 | 0.344355 | standard |
| 8.90414 | 0.344888 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666569 | standard |
| 7.53817 | 0.0899477 | standard |
| 7.54401 | 0.172518 | standard |
| 7.54984 | 0.0899607 | standard |
| 7.65384 | 0.28362 | standard |
| 7.66329 | 0.283373 | standard |
| 8.21157 | 0.283341 | standard |
| 8.22101 | 0.283085 | standard |
| 8.89791 | 0.34492 | standard |
| 8.90374 | 0.34492 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666489 | standard |
| 7.53847 | 0.0899135 | standard |
| 7.54401 | 0.172482 | standard |
| 7.54955 | 0.0899244 | standard |
| 7.65414 | 0.283626 | standard |
| 7.66309 | 0.284408 | standard |
| 8.21177 | 0.284383 | standard |
| 8.22071 | 0.283597 | standard |
| 8.8981 | 0.344862 | standard |
| 8.90365 | 0.344862 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666459 | standard |
| 7.53876 | 0.0899548 | standard |
| 7.54401 | 0.172516 | standard |
| 7.54925 | 0.0899648 | standard |
| 7.65433 | 0.282203 | standard |
| 7.6629 | 0.283011 | standard |
| 8.21196 | 0.28299 | standard |
| 8.22052 | 0.282177 | standard |
| 8.8982 | 0.34494 | standard |
| 8.90345 | 0.34494 | standard |
| 2.77136 | 1.0 | standard |
| 4.32045 | 0.666321 | standard |
| 7.53995 | 0.0898554 | standard |
| 7.54401 | 0.172419 | standard |
| 7.54806 | 0.0898595 | standard |
| 7.65532 | 0.282911 | standard |
| 7.66191 | 0.282909 | standard |
| 8.21294 | 0.28289 | standard |
| 8.21954 | 0.282153 | standard |
| 8.8988 | 0.34479 | standard |
| 8.90285 | 0.34479 | standard |