5-(4-Chlorophenyl)-2-furoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02531 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14) | |
| Note 1 | 16,17?18,19 | |
| Note 2 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-(4-Chlorophenyl)-2-furoic acid | 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 | |
|---|---|---|---|---|---|---|
| 16 | 7.809 | 1.5 | 8.672 | 0 | 0 | 0 |
| 17 | 0 | 7.809 | 0 | 8.672 | 0 | 0 |
| 18 | 0 | 0 | 7.496 | 1.5 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.496 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.075 | 4.029 |
| 21 | 0 | 0 | 0 | 0 | 0 | 6.909 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.90537 | 0.574317 | standard |
| 6.91207 | 0.616988 | standard |
| 7.0717 | 0.617896 | standard |
| 7.0783 | 0.575303 | standard |
| 7.48911 | 0.914196 | standard |
| 7.50348 | 1.00053 | standard |
| 7.80234 | 1.00051 | standard |
| 7.81671 | 0.914178 | standard |
| 6.84566 | 0.219042 | standard |
| 6.94546 | 0.601163 | standard |
| 7.03834 | 0.602985 | standard |
| 7.13824 | 0.226057 | standard |
| 7.35265 | 0.283364 | standard |
| 7.57292 | 1.0 | standard |
| 7.73289 | 0.998865 | standard |
| 7.95308 | 0.276089 | standard |
| 6.86919 | 0.298885 | standard |
| 6.93585 | 0.598758 | standard |
| 7.04792 | 0.599852 | standard |
| 7.11449 | 0.301531 | standard |
| 7.40808 | 0.420865 | standard |
| 7.55329 | 1.0 | standard |
| 7.75253 | 0.999272 | standard |
| 7.89773 | 0.418443 | standard |
| 6.88018 | 0.353863 | standard |
| 6.93016 | 0.60014 | standard |
| 7.05361 | 0.600899 | standard |
| 7.10349 | 0.35533 | standard |
| 7.43321 | 0.517008 | standard |
| 7.54158 | 1.00001 | standard |
| 7.76424 | 0.999508 | standard |
| 7.87261 | 0.515787 | standard |
| 6.88369 | 0.377165 | standard |
| 6.92818 | 0.60444 | standard |
| 7.05559 | 0.60502 | standard |
| 7.10008 | 0.378207 | standard |
| 7.4412 | 0.558667 | standard |
| 7.53741 | 1.00002 | standard |
| 7.76848 | 0.999029 | standard |
| 7.86463 | 0.557752 | standard |
| 6.88643 | 0.395267 | standard |
| 6.92649 | 0.605076 | standard |
| 7.05728 | 0.605662 | standard |
| 7.09724 | 0.396261 | standard |
| 7.44737 | 0.59145 | standard |
| 7.53388 | 1.0 | standard |
| 7.77201 | 0.999736 | standard |
| 7.85845 | 0.591187 | standard |
| 6.89819 | 0.493303 | standard |
| 6.91819 | 0.610537 | standard |
| 7.06558 | 0.610691 | standard |
| 7.08558 | 0.493503 | standard |
| 7.47344 | 0.768536 | standard |
| 7.51651 | 1.00001 | standard |
| 7.78931 | 0.999895 | standard |
| 7.83239 | 0.768366 | standard |
| 6.90183 | 0.531678 | standard |
| 6.91523 | 0.613381 | standard |
| 7.06855 | 0.613859 | standard |
| 7.08184 | 0.532243 | standard |
| 7.48144 | 0.836964 | standard |
| 7.51018 | 1.0 | standard |
| 7.79565 | 0.999946 | standard |
| 7.82439 | 0.83689 | standard |
| 6.9037 | 0.551681 | standard |
| 6.91365 | 0.614072 | standard |
| 7.07012 | 0.614115 | standard |
| 7.08007 | 0.55173 | standard |
| 7.48538 | 0.873568 | standard |
| 7.50682 | 1.00002 | standard |
| 7.799 | 0.999953 | standard |
| 7.82048 | 0.872534 | standard |
| 6.90468 | 0.565209 | standard |
| 6.91266 | 0.615861 | standard |
| 7.07101 | 0.615175 | standard |
| 7.07909 | 0.564452 | standard |
| 7.48764 | 0.897578 | standard |
| 7.50486 | 1.00018 | standard |
| 7.80096 | 0.996398 | standard |
| 7.81818 | 0.897598 | standard |
| 6.90537 | 0.574316 | standard |
| 6.91207 | 0.616987 | standard |
| 7.0717 | 0.617007 | standard |
| 7.0784 | 0.574338 | standard |
| 7.48911 | 0.914195 | standard |
| 7.50348 | 1.00053 | standard |
| 7.80234 | 1.00051 | standard |
| 7.81671 | 0.914177 | standard |
| 6.90586 | 0.581552 | standard |
| 6.91158 | 0.618365 | standard |
| 7.0721 | 0.61838 | standard |
| 7.07781 | 0.581568 | standard |
| 7.4902 | 0.926423 | standard |
| 7.5025 | 1.00096 | standard |
| 7.80333 | 1.00095 | standard |
| 7.81563 | 0.92641 | standard |
| 6.90606 | 0.584741 | standard |
| 6.91138 | 0.6192 | standard |
| 7.07229 | 0.619213 | standard |
| 7.07761 | 0.584755 | standard |
| 7.49059 | 0.931153 | standard |
| 7.5021 | 0.999373 | standard |
| 7.80372 | 1.0009 | standard |
| 7.81524 | 0.931154 | standard |
| 6.90626 | 0.58362 | standard |
| 6.91128 | 0.615863 | standard |
| 7.07249 | 0.615873 | standard |
| 7.07751 | 0.583632 | standard |
| 7.49098 | 0.929515 | standard |
| 7.50181 | 0.994627 | standard |
| 7.80412 | 1.00116 | standard |
| 7.81484 | 0.929729 | standard |
| 6.90655 | 0.597878 | standard |
| 6.91098 | 0.60508 | standard |
| 7.07279 | 0.605089 | standard |
| 7.07722 | 0.597888 | standard |
| 7.49167 | 0.936038 | standard |
| 7.50122 | 0.995881 | standard |
| 7.80471 | 1.0013 | standard |
| 7.81425 | 0.937615 | standard |
| 6.90665 | 0.601587 | standard |
| 6.91089 | 0.608464 | standard |
| 7.07288 | 0.608473 | standard |
| 7.07712 | 0.601596 | standard |
| 7.49187 | 0.94741 | standard |
| 7.50092 | 1.00109 | standard |
| 7.8049 | 1.00107 | standard |
| 7.81395 | 0.945617 | standard |
| 6.90675 | 0.614397 | standard |
| 6.91079 | 0.621074 | standard |
| 7.07298 | 0.621082 | standard |
| 7.07702 | 0.614405 | standard |
| 7.49217 | 0.987816 | standard |
| 7.50073 | 0.998869 | standard |
| 7.80509 | 1.00077 | standard |
| 7.81376 | 0.981615 | standard |
| 6.90724 | 0.621604 | standard |
| 6.91029 | 0.621605 | standard |
| 7.07338 | 0.619582 | standard |
| 7.07653 | 0.619581 | standard |
| 7.49315 | 0.986345 | standard |
| 7.49974 | 1.00089 | standard |
| 7.80608 | 1.00077 | standard |
| 7.81267 | 0.996618 | standard |