2-(4-Chloro-2-fluorophenyl)acetonitrile
Simulation outputs:
|
Parameter | Value | |||||||||||
| Field strength | 600.01(MHz) | ||||||||||||
| RMSD of the fit | 0.03024 | ||||||||||||
| Temperature | 298 K | ||||||||||||
| pH | 7.4 | ||||||||||||
| InChI | InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2 | ||||||||||||
| Note 1 | 12?13?16 | ||||||||||||
| Note 2 | HSQC | ||||||||||||
| Note 3 | 19F decoupling | ||||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(4-Chloro-2-fluorophenyl)acetonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|
| 12 | 7.295 | 1.052 | 0 | 0 | 0 |
| 13 | 0 | 7.295 | 0 | 0 | 1.684 |
| 14 | 0 | 0 | 3.933 | -14.0 | 0 |
| 15 | 0 | 0 | 0 | 3.933 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.442 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.93313 | 1.0 | standard |
| 7.27661 | 0.0974356 | standard |
| 7.29181 | 0.200843 | standard |
| 7.29579 | 0.233694 | standard |
| 7.31384 | 0.0969981 | standard |
| 7.42851 | 0.0872714 | standard |
| 7.44234 | 0.169791 | standard |
| 7.45616 | 0.0872301 | standard |
| 3.93313 | 1.0 | standard |
| 7.01752 | 0.095842 | standard |
| 7.24372 | 0.261922 | standard |
| 7.29822 | 0.252621 | standard |
| 7.43004 | 0.180273 | standard |
| 7.57857 | 0.11607 | standard |
| 7.63551 | 0.0917761 | standard |
| 3.93313 | 1.0 | standard |
| 7.10977 | 0.095957 | standard |
| 7.30098 | 0.306701 | standard |
| 7.44599 | 0.185124 | standard |
| 7.57887 | 0.0850361 | standard |
| 3.93313 | 1.0 | standard |
| 7.15606 | 0.0962833 | standard |
| 7.30204 | 0.243464 | standard |
| 7.326 | 0.258346 | standard |
| 7.43806 | 0.250055 | standard |
| 7.54544 | 0.0845443 | standard |
| 3.93313 | 1.0 | standard |
| 7.17145 | 0.0964691 | standard |
| 7.29827 | 0.235744 | standard |
| 7.43215 | 0.192205 | standard |
| 7.53407 | 0.084607 | standard |
| 3.93313 | 1.0 | standard |
| 7.18378 | 0.0965872 | standard |
| 7.2974 | 0.233534 | standard |
| 7.35276 | 0.110331 | standard |
| 7.40852 | 0.127943 | standard |
| 7.44166 | 0.172193 | standard |
| 7.52494 | 0.0847341 | standard |
| 3.93313 | 1.0 | standard |
| 7.23946 | 0.0972414 | standard |
| 7.28604 | 0.202769 | standard |
| 7.29592 | 0.231678 | standard |
| 7.35116 | 0.0993678 | standard |
| 7.40074 | 0.0875413 | standard |
| 7.44238 | 0.166538 | standard |
| 7.48381 | 0.0855171 | standard |
| 3.93313 | 1.0 | standard |
| 7.25808 | 0.0975153 | standard |
| 7.28886 | 0.203344 | standard |
| 7.29577 | 0.23224 | standard |
| 7.33254 | 0.0976951 | standard |
| 7.41451 | 0.0861769 | standard |
| 7.44221 | 0.166903 | standard |
| 7.46987 | 0.0858163 | standard |
| 3.93313 | 1.0 | standard |
| 7.26737 | 0.097488 | standard |
| 7.29024 | 0.202845 | standard |
| 7.2957 | 0.232566 | standard |
| 7.32321 | 0.097317 | standard |
| 7.42155 | 0.0865312 | standard |
| 7.44231 | 0.168005 | standard |
| 7.46306 | 0.0863735 | standard |
| 3.93313 | 1.0 | standard |
| 7.2729 | 0.0969617 | standard |
| 7.29125 | 0.201667 | standard |
| 7.29571 | 0.233287 | standard |
| 7.31757 | 0.096659 | standard |
| 7.42571 | 0.0861735 | standard |
| 7.44231 | 0.167595 | standard |
| 7.4589 | 0.086133 | standard |
| 3.93313 | 1.0 | standard |
| 7.27661 | 0.0974365 | standard |
| 7.29181 | 0.200843 | standard |
| 7.29579 | 0.233694 | standard |
| 7.31384 | 0.0969982 | standard |
| 7.42851 | 0.0872724 | standard |
| 7.44234 | 0.169793 | standard |
| 7.45617 | 0.0872304 | standard |
| 3.93313 | 1.0 | standard |
| 7.2793 | 0.0981385 | standard |
| 7.29215 | 0.200923 | standard |
| 7.29578 | 0.234459 | standard |
| 7.31121 | 0.0976045 | standard |
| 7.4305 | 0.0869003 | standard |
| 7.44234 | 0.16909 | standard |
| 7.45418 | 0.0868742 | standard |
| 3.93313 | 1.0 | standard |
| 7.28033 | 0.0980743 | standard |
| 7.29239 | 0.199911 | standard |
| 7.29571 | 0.235862 | standard |
| 7.31011 | 0.0975125 | standard |
| 7.43129 | 0.0876968 | standard |
| 7.44234 | 0.170702 | standard |
| 7.45339 | 0.0876758 | standard |
| 3.93313 | 1.0 | standard |
| 7.28127 | 0.0994056 | standard |
| 7.29245 | 0.200143 | standard |
| 7.29572 | 0.237388 | standard |
| 7.3092 | 0.0988053 | standard |
| 7.43199 | 0.0855482 | standard |
| 7.44234 | 0.166399 | standard |
| 7.45269 | 0.0855312 | standard |
| 3.93313 | 1.0 | standard |
| 7.28284 | 0.0981064 | standard |
| 7.29282 | 0.200103 | standard |
| 7.29571 | 0.237137 | standard |
| 7.30766 | 0.0974444 | standard |
| 7.43317 | 0.087574 | standard |
| 7.44236 | 0.170412 | standard |
| 7.45156 | 0.0875022 | standard |
| 3.93313 | 1.0 | standard |
| 7.28343 | 0.0994598 | standard |
| 7.29282 | 0.199546 | standard |
| 7.2957 | 0.238719 | standard |
| 7.30695 | 0.0988085 | standard |
| 7.43365 | 0.0855716 | standard |
| 7.44234 | 0.16645 | standard |
| 7.45103 | 0.0855614 | standard |
| 3.93313 | 1.0 | standard |
| 7.28402 | 0.0986069 | standard |
| 7.29297 | 0.198494 | standard |
| 7.29571 | 0.240102 | standard |
| 7.30636 | 0.0979062 | standard |
| 7.43418 | 0.086022 | standard |
| 7.44245 | 0.167094 | standard |
| 7.45071 | 0.0857475 | standard |
| 3.93313 | 1.0 | standard |
| 7.28664 | 0.0991195 | standard |
| 7.29348 | 0.196646 | standard |
| 7.29559 | 0.245982 | standard |
| 7.30382 | 0.0981164 | standard |
| 7.43617 | 0.0854964 | standard |
| 7.44254 | 0.165727 | standard |
| 7.44891 | 0.084884 | standard |