(3-Chlorophenyl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.16545 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 | |
| Note 1 | 14,15 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (3-Chlorophenyl)methanol | 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 | 14 | 15 | |
|---|---|---|---|---|---|---|
| 10 | 7.386 | 8.205 | 8.205 | 0 | 0 | 0 |
| 11 | 0 | 7.37 | 1.326 | 1.817 | 0 | 0 |
| 12 | 0 | 0 | 7.311 | 1.779 | 0 | 0 |
| 13 | 0 | 0 | 0 | 7.426 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 4.238 | 11.11 |
| 15 | 0 | 0 | 0 | 0 | 0 | 4.239 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.23852 | 1.0 | standard |
| 7.30137 | 0.0771689 | standard |
| 7.30428 | 0.123184 | standard |
| 7.30768 | 0.0835845 | standard |
| 7.31381 | 0.108595 | standard |
| 7.31656 | 0.160821 | standard |
| 7.31968 | 0.11225 | standard |
| 7.33289 | 0.0115413 | standard |
| 7.36081 | 0.0608671 | standard |
| 7.36349 | 0.0601091 | standard |
| 7.37425 | 0.289801 | standard |
| 7.37671 | 0.383195 | standard |
| 7.38898 | 0.193021 | standard |
| 7.40245 | 0.055827 | standard |
| 7.42548 | 0.304985 | standard |
| 4.23852 | 0.81743 | standard |
| 7.36658 | 1.0 | standard |
| 4.23852 | 1.0 | standard |
| 7.16427 | 0.0158191 | standard |
| 7.363 | 0.963355 | standard |
| 4.23852 | 1.0 | standard |
| 7.21069 | 0.0219841 | standard |
| 7.28875 | 0.0889421 | standard |
| 7.36432 | 0.810366 | standard |
| 7.42151 | 0.414157 | standard |
| 4.23852 | 1.0 | standard |
| 7.22626 | 0.0248143 | standard |
| 7.29222 | 0.0940222 | standard |
| 7.36554 | 0.765798 | standard |
| 7.42098 | 0.421807 | standard |
| 4.23852 | 1.0 | standard |
| 7.23836 | 0.0278051 | standard |
| 7.29569 | 0.0987604 | standard |
| 7.36599 | 0.736067 | standard |
| 7.42115 | 0.415572 | standard |
| 4.23852 | 1.0 | standard |
| 7.27753 | 0.0467573 | standard |
| 7.28469 | 0.0551819 | standard |
| 7.29378 | 0.0642385 | standard |
| 7.31213 | 0.118757 | standard |
| 7.33327 | 0.177736 | standard |
| 7.36967 | 0.536012 | standard |
| 7.3894 | 0.163496 | standard |
| 7.40028 | 0.172289 | standard |
| 7.42487 | 0.318716 | standard |
| 4.23852 | 1.0 | standard |
| 7.2709 | 0.00674013 | standard |
| 7.29011 | 0.0568889 | standard |
| 7.29598 | 0.0739496 | standard |
| 7.29894 | 0.0774281 | standard |
| 7.3073 | 0.086288 | standard |
| 7.31263 | 0.110807 | standard |
| 7.31602 | 0.117394 | standard |
| 7.32157 | 0.135123 | standard |
| 7.32706 | 0.132514 | standard |
| 7.34395 | 0.045884 | standard |
| 7.35167 | 0.0580233 | standard |
| 7.35722 | 0.0705947 | standard |
| 7.37206 | 0.504455 | standard |
| 7.38275 | 0.166014 | standard |
| 7.39386 | 0.177223 | standard |
| 7.42509 | 0.311216 | standard |
| 4.23852 | 1.0 | standard |
| 7.29592 | 0.0657826 | standard |
| 7.30098 | 0.0968844 | standard |
| 7.30716 | 0.0804565 | standard |
| 7.31366 | 0.108942 | standard |
| 7.31919 | 0.137663 | standard |
| 7.32351 | 0.121 | standard |
| 7.33796 | 0.0253483 | standard |
| 7.35627 | 0.0523486 | standard |
| 7.36023 | 0.0616697 | standard |
| 7.3737 | 0.472488 | standard |
| 7.39124 | 0.180395 | standard |
| 7.41157 | 0.054903 | standard |
| 7.42536 | 0.30182 | standard |
| 4.23852 | 1.0 | standard |
| 7.29922 | 0.0720952 | standard |
| 7.30295 | 0.113234 | standard |
| 7.30743 | 0.0812014 | standard |
| 7.31733 | 0.148807 | standard |
| 7.32127 | 0.114878 | standard |
| 7.33481 | 0.0165341 | standard |
| 7.359 | 0.0548862 | standard |
| 7.36217 | 0.0594274 | standard |
| 7.37521 | 0.433964 | standard |
| 7.38985 | 0.185967 | standard |
| 7.406 | 0.0518144 | standard |
| 7.42542 | 0.303522 | standard |
| 4.23852 | 1.0 | standard |
| 7.30137 | 0.077169 | standard |
| 7.30428 | 0.123185 | standard |
| 7.30768 | 0.0835856 | standard |
| 7.31381 | 0.108596 | standard |
| 7.31656 | 0.160822 | standard |
| 7.31968 | 0.112252 | standard |
| 7.33289 | 0.0115413 | standard |
| 7.36081 | 0.0608671 | standard |
| 7.36349 | 0.0601091 | standard |
| 7.37425 | 0.289806 | standard |
| 7.37671 | 0.383198 | standard |
| 7.38898 | 0.193021 | standard |
| 7.40245 | 0.055827 | standard |
| 7.42548 | 0.304987 | standard |
| 4.23852 | 1.0 | standard |
| 7.30303 | 0.0825666 | standard |
| 7.30521 | 0.130589 | standard |
| 7.30796 | 0.0858411 | standard |
| 7.31593 | 0.167637 | standard |
| 7.3185 | 0.110516 | standard |
| 7.33169 | 0.00820281 | standard |
| 7.36203 | 0.0696059 | standard |
| 7.36446 | 0.0615052 | standard |
| 7.37345 | 0.259282 | standard |
| 7.37735 | 0.310983 | standard |
| 7.38845 | 0.201662 | standard |
| 7.39997 | 0.0607497 | standard |
| 7.42551 | 0.306757 | standard |
| 4.23852 | 1.0 | standard |
| 7.30361 | 0.0846824 | standard |
| 7.30561 | 0.134521 | standard |
| 7.30804 | 0.0876973 | standard |
| 7.31573 | 0.170986 | standard |
| 7.31798 | 0.111627 | standard |
| 7.33123 | 0.00704405 | standard |
| 7.36263 | 0.0735891 | standard |
| 7.36484 | 0.0628806 | standard |
| 7.37337 | 0.252406 | standard |
| 7.37794 | 0.272585 | standard |
| 7.38826 | 0.205499 | standard |
| 7.39903 | 0.0636988 | standard |
| 7.42551 | 0.306949 | standard |
| 4.23847 | 1.00179 | standard |
| 7.30591 | 0.136474 | standard |
| 7.30813 | 0.088994 | standard |
| 7.31548 | 0.17119 | standard |
| 7.31761 | 0.110517 | standard |
| 7.33089 | 0.00538167 | standard |
| 7.36313 | 0.0775503 | standard |
| 7.36524 | 0.0640055 | standard |
| 7.37322 | 0.247996 | standard |
| 7.37548 | 0.170188 | standard |
| 7.37838 | 0.253581 | standard |
| 7.38806 | 0.209913 | standard |
| 7.39814 | 0.0662822 | standard |
| 7.42554 | 0.308762 | standard |
| 4.23847 | 1.00225 | standard |
| 7.30656 | 0.140823 | standard |
| 7.30826 | 0.0944786 | standard |
| 7.31513 | 0.172269 | standard |
| 7.31688 | 0.111047 | standard |
| 7.33019 | 0.00298845 | standard |
| 7.36398 | 0.0863696 | standard |
| 7.36569 | 0.0677657 | standard |
| 7.37298 | 0.23881 | standard |
| 7.37465 | 0.153791 | standard |
| 7.37905 | 0.23294 | standard |
| 7.38776 | 0.216159 | standard |
| 7.39676 | 0.0710069 | standard |
| 7.42549 | 0.309635 | standard |
| 4.23852 | 1.0 | standard |
| 7.30676 | 0.142742 | standard |
| 7.30838 | 0.0953091 | standard |
| 7.31493 | 0.172503 | standard |
| 7.3166 | 0.110762 | standard |
| 7.36426 | 0.0895625 | standard |
| 7.36602 | 0.0680504 | standard |
| 7.37284 | 0.236863 | standard |
| 7.37449 | 0.147485 | standard |
| 7.37935 | 0.226632 | standard |
| 7.38765 | 0.221665 | standard |
| 7.39616 | 0.0733902 | standard |
| 7.42549 | 0.30994 | standard |
| 4.23852 | 1.0 | standard |
| 7.30701 | 0.144556 | standard |
| 7.30841 | 0.0980024 | standard |
| 7.31478 | 0.173514 | standard |
| 7.31625 | 0.111932 | standard |
| 7.3646 | 0.0933496 | standard |
| 7.3662 | 0.0695651 | standard |
| 7.37281 | 0.234585 | standard |
| 7.37965 | 0.220453 | standard |
| 7.38755 | 0.224826 | standard |
| 7.39562 | 0.0755632 | standard |
| 7.42552 | 0.311259 | standard |
| 4.23852 | 1.0 | standard |
| 7.30795 | 0.148522 | standard |
| 7.31403 | 0.173099 | standard |
| 7.36592 | 0.107717 | standard |
| 7.36707 | 0.0767099 | standard |
| 7.37222 | 0.215402 | standard |
| 7.38094 | 0.200555 | standard |
| 7.38714 | 0.241629 | standard |
| 7.39334 | 0.0857591 | standard |
| 7.42552 | 0.310911 | standard |