3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03052 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3 | |
| Note 1 | 15,16,17?18,19,20?21,22,23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine | 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 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.505 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.505 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.505 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 1.392 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 1.392 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 1.392 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 1.392 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.392 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.392 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.467 | 5.289 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.44 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.283 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.283 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.482481 | standard |
| 4.28266 | 0.329472 | standard |
| 7.39801 | 0.0852073 | standard |
| 7.40682 | 0.0852073 | standard |
| 8.44006 | 0.165439 | standard |
| 8.46218 | 0.0861355 | standard |
| 8.47099 | 0.0856836 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.486621 | standard |
| 4.28266 | 0.330808 | standard |
| 7.33244 | 0.075849 | standard |
| 7.46434 | 0.095576 | standard |
| 8.43772 | 0.20197 | standard |
| 8.53567 | 0.086241 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.491704 | standard |
| 4.28266 | 0.331796 | standard |
| 7.35667 | 0.0792642 | standard |
| 7.44463 | 0.092497 | standard |
| 8.43725 | 0.22083 | standard |
| 8.51193 | 0.0876383 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.489613 | standard |
| 4.28266 | 0.331257 | standard |
| 7.36844 | 0.0807501 | standard |
| 7.43443 | 0.0906694 | standard |
| 8.43836 | 0.246292 | standard |
| 8.50035 | 0.0875341 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.489315 | standard |
| 4.28266 | 0.331165 | standard |
| 7.37239 | 0.0812782 | standard |
| 7.43097 | 0.0900949 | standard |
| 8.43937 | 0.253771 | standard |
| 8.49654 | 0.0873975 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.487862 | standard |
| 4.28266 | 0.330822 | standard |
| 7.37546 | 0.0816256 | standard |
| 7.4282 | 0.0895547 | standard |
| 8.44031 | 0.254607 | standard |
| 8.49352 | 0.087176 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.490553 | standard |
| 4.28266 | 0.331313 | standard |
| 7.38911 | 0.0847014 | standard |
| 7.41553 | 0.0866891 | standard |
| 8.44016 | 0.17714 | standard |
| 8.45315 | 0.107183 | standard |
| 8.47988 | 0.0872884 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.484145 | standard |
| 4.28266 | 0.329873 | standard |
| 7.39356 | 0.0853123 | standard |
| 7.41117 | 0.0853133 | standard |
| 8.44007 | 0.168471 | standard |
| 8.45779 | 0.090927 | standard |
| 8.47544 | 0.0867613 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.485377 | standard |
| 4.28266 | 0.330131 | standard |
| 7.39584 | 0.0853993 | standard |
| 7.409 | 0.0853993 | standard |
| 8.44006 | 0.166808 | standard |
| 8.46 | 0.0879095 | standard |
| 8.47326 | 0.0862872 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.483221 | standard |
| 4.28266 | 0.329643 | standard |
| 7.39712 | 0.0852412 | standard |
| 7.40771 | 0.0852412 | standard |
| 8.44006 | 0.165871 | standard |
| 8.46129 | 0.0866897 | standard |
| 8.47188 | 0.0858888 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.489535 | standard |
| 4.28266 | 0.331039 | standard |
| 7.39801 | 0.0856123 | standard |
| 7.40682 | 0.0856123 | standard |
| 8.44006 | 0.166226 | standard |
| 8.46218 | 0.0865455 | standard |
| 8.47099 | 0.0860906 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.489986 | standard |
| 4.28266 | 0.331135 | standard |
| 7.39871 | 0.0856574 | standard |
| 7.40623 | 0.0856574 | standard |
| 8.44006 | 0.166074 | standard |
| 8.46288 | 0.0863038 | standard |
| 8.4704 | 0.0860236 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.486717 | standard |
| 4.28266 | 0.330407 | standard |
| 7.3989 | 0.0854644 | standard |
| 7.40593 | 0.0854644 | standard |
| 8.44006 | 0.165642 | standard |
| 8.46307 | 0.0860159 | standard |
| 8.4701 | 0.0857885 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.487273 | standard |
| 4.28266 | 0.330529 | standard |
| 7.3992 | 0.0855435 | standard |
| 7.40573 | 0.0855435 | standard |
| 8.44006 | 0.165648 | standard |
| 8.46327 | 0.0859369 | standard |
| 8.4699 | 0.0857483 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.485016 | standard |
| 4.28266 | 0.330025 | standard |
| 7.3995 | 0.0852891 | standard |
| 7.40544 | 0.0852891 | standard |
| 8.44006 | 0.165312 | standard |
| 8.46367 | 0.0857452 | standard |
| 8.46951 | 0.0856155 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.488874 | standard |
| 4.28266 | 0.330881 | standard |
| 7.3997 | 0.0855914 | standard |
| 7.40524 | 0.0855914 | standard |
| 8.44006 | 0.165709 | standard |
| 8.46377 | 0.0858199 | standard |
| 8.46941 | 0.0857071 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.48509 | standard |
| 4.28266 | 0.330039 | standard |
| 7.39979 | 0.0852921 | standard |
| 7.40514 | 0.0852921 | standard |
| 8.44006 | 0.165261 | standard |
| 8.46397 | 0.0856833 | standard |
| 8.46921 | 0.0855885 | standard |
| 1.39207 | 1.0 | standard |
| 2.50484 | 0.486254 | standard |
| 4.28266 | 0.330293 | standard |
| 7.40039 | 0.0852989 | standard |
| 7.40455 | 0.0852989 | standard |
| 8.44006 | 0.165288 | standard |
| 8.46456 | 0.0855913 | standard |
| 8.46862 | 0.0855494 | standard |