Isonicotinic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01797 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Isonicotinic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 8.605 | 1.5 | 5.599 | 0 |
| 11 | 0 | 8.605 | 0 | 5.599 |
| 12 | 0 | 0 | 7.731 | 1.5 |
| 13 | 0 | 0 | 0 | 7.731 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.7262 | 1.00002 | standard |
| 7.73515 | 1.00002 | standard |
| 8.60052 | 0.999612 | standard |
| 8.60958 | 0.999612 | standard |
| 7.65813 | 0.76404 | standard |
| 7.793 | 1.0 | standard |
| 8.54275 | 0.999871 | standard |
| 8.67753 | 0.764066 | standard |
| 7.68355 | 0.835393 | standard |
| 7.77332 | 0.999429 | standard |
| 8.56247 | 1.0 | standard |
| 8.6522 | 0.835079 | standard |
| 7.69577 | 0.873479 | standard |
| 7.76303 | 0.999568 | standard |
| 8.57271 | 1.00001 | standard |
| 8.63995 | 0.873318 | standard |
| 7.69975 | 0.887009 | standard |
| 7.75959 | 1.00001 | standard |
| 8.57615 | 0.999907 | standard |
| 8.63592 | 0.887169 | standard |
| 7.70299 | 0.897692 | standard |
| 7.75675 | 0.999667 | standard |
| 8.57896 | 1.00001 | standard |
| 8.63279 | 0.89684 | standard |
| 7.71706 | 0.946677 | standard |
| 7.74392 | 1.0 | standard |
| 8.59175 | 1.00003 | standard |
| 8.61872 | 0.944834 | standard |
| 7.72163 | 0.987273 | standard |
| 7.73954 | 1.00005 | standard |
| 8.59614 | 0.99984 | standard |
| 8.61405 | 0.989928 | standard |
| 7.72391 | 0.998346 | standard |
| 7.73734 | 1.00003 | standard |
| 8.59833 | 0.996484 | standard |
| 8.61176 | 0.998058 | standard |
| 7.72524 | 0.996018 | standard |
| 7.736 | 1.00007 | standard |
| 8.59967 | 0.995604 | standard |
| 8.61044 | 0.995603 | standard |
| 7.7262 | 1.00002 | standard |
| 7.73515 | 1.00002 | standard |
| 8.60052 | 0.999612 | standard |
| 8.60958 | 0.999612 | standard |
| 7.72687 | 1.00028 | standard |
| 7.73448 | 1.00028 | standard |
| 8.60119 | 0.998684 | standard |
| 8.60891 | 0.998683 | standard |
| 7.72705 | 0.998852 | standard |
| 7.7343 | 0.998852 | standard |
| 8.60148 | 1.00054 | standard |
| 8.60862 | 1.00054 | standard |
| 7.72734 | 1.00044 | standard |
| 7.73401 | 1.00044 | standard |
| 8.60167 | 0.998669 | standard |
| 8.60844 | 0.999832 | standard |
| 7.72773 | 1.00025 | standard |
| 7.73362 | 1.00025 | standard |
| 8.60205 | 0.990859 | standard |
| 8.60805 | 0.990859 | standard |
| 7.72781 | 0.997967 | standard |
| 7.73353 | 0.997967 | standard |
| 8.60224 | 1.00012 | standard |
| 8.60786 | 1.00012 | standard |
| 7.72801 | 1.00008 | standard |
| 7.73334 | 1.00008 | standard |
| 8.60234 | 0.99857 | standard |
| 8.60777 | 0.990633 | standard |
| 7.72858 | 0.987552 | standard |
| 7.73277 | 0.987552 | standard |
| 8.60301 | 1.00004 | standard |
| 8.6071 | 0.987555 | standard |