2-[(4-Fluorophenyl)thio]acetonitrile
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 600.01(MHz) | ||||||||||
| RMSD of the fit | 0.16482 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2 | ||||||||||
| Note 1 | 16,17 missing (saturated?) | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[(4-Fluorophenyl)thio]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 | 17 | |
|---|---|---|---|---|---|---|
| 12 | 7.654 | 1.5 | 8.824 | 0 | 0 | 0 |
| 13 | 0 | 7.654 | 0 | 8.824 | 0 | 0 |
| 14 | 0 | 0 | 7.208 | 1.5 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.208 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 4.021 | 12.37 |
| 17 | 0 | 0 | 0 | 0 | 0 | 4.02 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.02046 | 1.00087 | standard |
| 7.19419 | 0.21722 | standard |
| 7.20842 | 0.409853 | standard |
| 7.22263 | 0.223942 | standard |
| 7.64238 | 0.230025 | standard |
| 7.65112 | 0.249051 | standard |
| 7.65698 | 0.243721 | standard |
| 7.66572 | 0.223446 | standard |
| 4.02051 | 1.0 | standard |
| 6.96725 | 0.121166 | standard |
| 7.18754 | 0.327381 | standard |
| 7.39688 | 0.260438 | standard |
| 7.5021 | 0.254379 | standard |
| 7.63499 | 0.248716 | standard |
| 7.72411 | 0.155891 | standard |
| 7.85466 | 0.124984 | standard |
| 4.02051 | 1.0 | standard |
| 7.05391 | 0.147068 | standard |
| 7.19871 | 0.349227 | standard |
| 7.33872 | 0.233416 | standard |
| 7.54835 | 0.236243 | standard |
| 7.63617 | 0.245069 | standard |
| 7.69494 | 0.179339 | standard |
| 7.78208 | 0.151898 | standard |
| 4.02051 | 1.0 | standard |
| 7.095 | 0.163021 | standard |
| 7.20289 | 0.363855 | standard |
| 7.30824 | 0.229509 | standard |
| 7.57286 | 0.233594 | standard |
| 7.6386 | 0.244941 | standard |
| 7.68241 | 0.194056 | standard |
| 7.74782 | 0.168288 | standard |
| 4.02051 | 1.0 | standard |
| 7.10836 | 0.168422 | standard |
| 7.20405 | 0.36856 | standard |
| 7.29778 | 0.228051 | standard |
| 7.5813 | 0.232471 | standard |
| 7.63971 | 0.244623 | standard |
| 7.67855 | 0.199027 | standard |
| 7.7367 | 0.173814 | standard |
| 4.02051 | 1.0 | standard |
| 7.11883 | 0.17284 | standard |
| 7.20489 | 0.37162 | standard |
| 7.28934 | 0.226901 | standard |
| 7.58811 | 0.231576 | standard |
| 7.64066 | 0.244324 | standard |
| 7.67566 | 0.202887 | standard |
| 7.72801 | 0.178288 | standard |
| 4.02046 | 1.0001 | standard |
| 7.16482 | 0.194646 | standard |
| 7.2076 | 0.390609 | standard |
| 7.24999 | 0.223587 | standard |
| 7.62007 | 0.229514 | standard |
| 7.64632 | 0.245206 | standard |
| 7.66372 | 0.223196 | standard |
| 7.68991 | 0.200334 | standard |
| 4.02046 | 1.00022 | standard |
| 7.17967 | 0.203457 | standard |
| 7.20812 | 0.400038 | standard |
| 7.23639 | 0.22335 | standard |
| 7.63113 | 0.229535 | standard |
| 7.64862 | 0.246424 | standard |
| 7.66018 | 0.231634 | standard |
| 7.67765 | 0.209215 | standard |
| 4.02046 | 1.00039 | standard |
| 7.187 | 0.209166 | standard |
| 7.2083 | 0.407157 | standard |
| 7.22951 | 0.224202 | standard |
| 7.63676 | 0.230409 | standard |
| 7.64987 | 0.248186 | standard |
| 7.65851 | 0.237061 | standard |
| 7.67162 | 0.215095 | standard |
| 4.02046 | 1.00061 | standard |
| 7.19133 | 0.214079 | standard |
| 7.20838 | 0.409583 | standard |
| 7.22538 | 0.223489 | standard |
| 7.64013 | 0.229617 | standard |
| 7.65062 | 0.248536 | standard |
| 7.65758 | 0.241039 | standard |
| 7.66806 | 0.220189 | standard |
| 4.02046 | 1.00087 | standard |
| 7.19419 | 0.217221 | standard |
| 7.20842 | 0.409866 | standard |
| 7.22263 | 0.223941 | standard |
| 7.64238 | 0.230025 | standard |
| 7.65112 | 0.249053 | standard |
| 7.65698 | 0.243723 | standard |
| 7.66572 | 0.223446 | standard |
| 4.02046 | 1.00119 | standard |
| 7.19626 | 0.219832 | standard |
| 7.20841 | 0.416606 | standard |
| 7.22056 | 0.224548 | standard |
| 7.64408 | 0.230554 | standard |
| 7.65157 | 0.250803 | standard |
| 7.65653 | 0.246774 | standard |
| 7.66402 | 0.226331 | standard |
| 4.02046 | 1.00136 | standard |
| 7.19715 | 0.222779 | standard |
| 7.20847 | 0.422068 | standard |
| 7.21978 | 0.224223 | standard |
| 7.64472 | 0.229949 | standard |
| 7.65172 | 0.250955 | standard |
| 7.65628 | 0.250249 | standard |
| 7.66327 | 0.229619 | standard |
| 4.02046 | 1.00154 | standard |
| 7.19778 | 0.222955 | standard |
| 7.20846 | 0.41383 | standard |
| 7.21914 | 0.224983 | standard |
| 7.64524 | 0.230702 | standard |
| 7.65179 | 0.250906 | standard |
| 7.65622 | 0.249176 | standard |
| 7.66277 | 0.229193 | standard |
| 4.02046 | 1.00194 | standard |
| 7.19905 | 0.224823 | standard |
| 7.20851 | 0.421572 | standard |
| 7.21797 | 0.226446 | standard |
| 7.64619 | 0.232763 | standard |
| 7.65201 | 0.253095 | standard |
| 7.65589 | 0.2517 | standard |
| 7.66172 | 0.231162 | standard |
| 4.02046 | 1.00215 | standard |
| 7.19948 | 0.224882 | standard |
| 7.20845 | 0.420539 | standard |
| 7.21743 | 0.227168 | standard |
| 7.64664 | 0.233592 | standard |
| 7.65216 | 0.254042 | standard |
| 7.65586 | 0.251529 | standard |
| 7.66137 | 0.231137 | standard |
| 4.02046 | 1.00238 | standard |
| 7.2 | 0.23018 | standard |
| 7.20851 | 0.429916 | standard |
| 7.21702 | 0.229053 | standard |
| 7.64697 | 0.235461 | standard |
| 7.65221 | 0.256122 | standard |
| 7.65569 | 0.257719 | standard |
| 7.66093 | 0.236668 | standard |
| 4.01111 | 0.00893596 | standard |
| 4.02046 | 1.00393 | standard |
| 4.02981 | 0.00893596 | standard |
| 7.20193 | 0.233075 | standard |
| 7.20851 | 0.430109 | standard |
| 7.21508 | 0.233186 | standard |
| 7.64855 | 0.239671 | standard |
| 7.65259 | 0.26034 | standard |
| 7.65532 | 0.260246 | standard |
| 7.65935 | 0.239539 | standard |