1-Eth-1-ynyl-4-methoxybenzene
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.15165 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3 | |
| Note 1 | 11? missing | |
| Note 2 | 15,16?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Eth-1-ynyl-4-methoxybenzene | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|
| 11 | 3.065 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 3.845 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 3.845 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 3.845 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.521 | 1.5 | 9.025 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.521 | 0 | 9.025 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 6.992 | 1.5 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.992 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.06485 | 0.333308 | standard |
| 3.84535 | 1.0 | standard |
| 6.98406 | 0.279457 | standard |
| 6.99892 | 0.28568 | standard |
| 7.51381 | 0.28564 | standard |
| 7.52878 | 0.278486 | standard |
| 3.06485 | 0.334209 | standard |
| 3.84535 | 1.0 | standard |
| 6.85553 | 0.174908 | standard |
| 7.08192 | 0.393508 | standard |
| 7.43085 | 0.393568 | standard |
| 7.65723 | 0.174881 | standard |
| 3.06485 | 0.333713 | standard |
| 3.84535 | 1.0 | standard |
| 6.90616 | 0.207765 | standard |
| 7.05623 | 0.356512 | standard |
| 7.45653 | 0.356634 | standard |
| 7.60664 | 0.207736 | standard |
| 3.06485 | 0.333552 | standard |
| 3.84535 | 1.0 | standard |
| 6.92953 | 0.225842 | standard |
| 7.04183 | 0.338916 | standard |
| 7.4709 | 0.338981 | standard |
| 7.58321 | 0.225836 | standard |
| 3.06485 | 0.333507 | standard |
| 3.84535 | 1.0 | standard |
| 6.93698 | 0.231948 | standard |
| 7.03676 | 0.332933 | standard |
| 7.47597 | 0.33293 | standard |
| 7.57576 | 0.231943 | standard |
| 3.06485 | 0.333479 | standard |
| 3.84535 | 1.0 | standard |
| 6.94292 | 0.236786 | standard |
| 7.03268 | 0.328161 | standard |
| 7.48004 | 0.327926 | standard |
| 7.56981 | 0.236785 | standard |
| 3.06485 | 0.33337 | standard |
| 3.84535 | 1.0 | standard |
| 6.9682 | 0.259044 | standard |
| 7.013 | 0.306349 | standard |
| 7.49973 | 0.306348 | standard |
| 7.54453 | 0.259044 | standard |
| 3.06485 | 0.333336 | standard |
| 3.84535 | 1.0 | standard |
| 6.97617 | 0.267465 | standard |
| 7.00611 | 0.297148 | standard |
| 7.50662 | 0.297148 | standard |
| 7.53656 | 0.267465 | standard |
| 3.06485 | 0.333419 | standard |
| 3.84535 | 1.0 | standard |
| 6.98012 | 0.273524 | standard |
| 7.00257 | 0.291427 | standard |
| 7.51016 | 0.291683 | standard |
| 7.53261 | 0.273526 | standard |
| 3.06485 | 0.333386 | standard |
| 3.84535 | 1.0 | standard |
| 6.98248 | 0.279281 | standard |
| 7.0004 | 0.287064 | standard |
| 7.51233 | 0.285997 | standard |
| 7.53025 | 0.279294 | standard |
| 3.06485 | 0.333368 | standard |
| 3.84535 | 1.0 | standard |
| 6.98406 | 0.279471 | standard |
| 6.99892 | 0.285696 | standard |
| 7.51381 | 0.285656 | standard |
| 7.52878 | 0.278501 | standard |
| 3.06485 | 0.333355 | standard |
| 3.84535 | 1.0 | standard |
| 6.98514 | 0.282193 | standard |
| 6.99794 | 0.28371 | standard |
| 7.51479 | 0.282263 | standard |
| 7.52759 | 0.28182 | standard |
| 3.06485 | 0.333328 | standard |
| 3.84535 | 1.0 | standard |
| 6.98553 | 0.282038 | standard |
| 6.99744 | 0.283069 | standard |
| 7.51529 | 0.283018 | standard |
| 7.5272 | 0.282089 | standard |
| 3.06485 | 0.333334 | standard |
| 3.84535 | 1.0 | standard |
| 6.98593 | 0.281768 | standard |
| 6.99715 | 0.283095 | standard |
| 7.51558 | 0.283095 | standard |
| 7.5268 | 0.281768 | standard |
| 3.06485 | 0.333339 | standard |
| 3.84535 | 1.0 | standard |
| 6.98652 | 0.283059 | standard |
| 6.99646 | 0.282791 | standard |
| 7.51627 | 0.282791 | standard |
| 7.52621 | 0.283059 | standard |
| 3.06485 | 0.333338 | standard |
| 3.84535 | 1.0 | standard |
| 6.98681 | 0.283583 | standard |
| 6.99626 | 0.283828 | standard |
| 7.51646 | 0.281839 | standard |
| 7.52592 | 0.283604 | standard |
| 3.06485 | 0.333336 | standard |
| 3.84535 | 1.0 | standard |
| 6.98711 | 0.283919 | standard |
| 6.99607 | 0.282437 | standard |
| 7.51677 | 0.284049 | standard |
| 7.52572 | 0.282293 | standard |
| 3.06485 | 0.333253 | standard |
| 3.84535 | 1.0 | standard |
| 6.98809 | 0.282411 | standard |
| 6.99498 | 0.281671 | standard |
| 7.51775 | 0.281671 | standard |
| 7.52464 | 0.28241 | standard |