4-4-DDD
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01925 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4,4'-DDD | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 19 | 23 | 24 | 20 | 27 | 21 | 25 | 26 | 22 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 7.243 | 8.335 | 0 | 2.353 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 7.308 | 2.353 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 7.308 | 8.335 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.243 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 6.294 | 0 | 0 | 0 | 0 | 8.12 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.243 | 8.335 | 0 | 2.353 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 7.308 | 2.353 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.308 | 8.335 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.243 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.546 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.53797 | 0.197756 | standard |
| 4.55423 | 0.197756 | standard |
| 6.28633 | 0.197765 | standard |
| 6.30259 | 0.197765 | standard |
| 7.23354 | 0.613511 | standard |
| 7.23677 | 0.274902 | standard |
| 7.25027 | 1.0011 | standard |
| 7.25555 | 0.184494 | standard |
| 7.29566 | 0.184494 | standard |
| 7.30095 | 1.0011 | standard |
| 7.31444 | 0.274902 | standard |
| 7.31767 | 0.61351 | standard |
| -0.91644 | 5.125e-06 | standard |
| 4.43883 | 0.0456891 | standard |
| 4.6418 | 0.057209 | standard |
| 6.19889 | 0.0575023 | standard |
| 6.40183 | 0.0461741 | standard |
| 7.06945 | 0.0124711 | standard |
| 7.27561 | 1.0 | standard |
| 7.48216 | 0.0124051 | standard |
| -0.937666 | 3.125e-06 | standard |
| 4.4759 | 0.0578362 | standard |
| 4.61114 | 0.0672022 | standard |
| 6.22942 | 0.0673722 | standard |
| 6.36473 | 0.0580734 | standard |
| 7.12906 | 0.0291472 | standard |
| 7.17885 | 0.0319781 | standard |
| 7.27557 | 1.0 | standard |
| 7.37256 | 0.0319461 | standard |
| 7.42212 | 0.029119 | standard |
| -0.74822 | 2.125e-06 | standard |
| 4.49395 | 0.0804913 | standard |
| 4.59537 | 0.0900873 | standard |
| 6.24518 | 0.0902213 | standard |
| 6.3467 | 0.0806643 | standard |
| 7.16168 | 0.0540206 | standard |
| 7.19379 | 0.046892 | standard |
| 7.27082 | 1.0 | standard |
| 7.28029 | 0.999577 | standard |
| 7.35742 | 0.046862 | standard |
| 7.38954 | 0.0539996 | standard |
| -0.825188 | 2.125e-06 | standard |
| 4.4999 | 0.0926634 | standard |
| 4.59012 | 0.102422 | standard |
| 6.25054 | 0.102547 | standard |
| 6.34076 | 0.0928193 | standard |
| 7.1723 | 0.0705822 | standard |
| 7.19938 | 0.0568269 | standard |
| 7.26821 | 1.00001 | standard |
| 7.28301 | 1.00001 | standard |
| 7.35183 | 0.0568189 | standard |
| 7.37892 | 0.0705712 | standard |
| -0.907513 | 2.125e-06 | standard |
| 4.50466 | 0.103363 | standard |
| 4.58576 | 0.113111 | standard |
| 6.2548 | 0.113221 | standard |
| 6.336 | 0.103498 | standard |
| 7.18061 | 0.0886805 | standard |
| 7.20399 | 0.065977 | standard |
| 7.26641 | 0.997109 | standard |
| 7.28475 | 1.0 | standard |
| 7.34723 | 0.065933 | standard |
| 7.37061 | 0.0886565 | standard |
| -0.841157 | 1.125e-06 | standard |
| 4.52558 | 0.153641 | standard |
| 4.56622 | 0.160724 | standard |
| 6.27443 | 0.160778 | standard |
| 6.31498 | 0.1537 | standard |
| 7.21566 | 0.282025 | standard |
| 7.22511 | 0.147886 | standard |
| 7.25812 | 1.00006 | standard |
| 7.29309 | 1.00006 | standard |
| 7.3261 | 0.147884 | standard |
| 7.33555 | 0.282023 | standard |
| 4.53252 | 0.176508 | standard |
| 4.55958 | 0.176508 | standard |
| 6.28107 | 0.17653 | standard |
| 6.30814 | 0.176531 | standard |
| 7.22604 | 0.436532 | standard |
| 7.23184 | 0.205229 | standard |
| 7.25413 | 1.00037 | standard |
| 7.26182 | 0.2199 | standard |
| 7.2894 | 0.2199 | standard |
| 7.29708 | 1.00037 | standard |
| 7.31937 | 0.205228 | standard |
| 7.32518 | 0.436531 | standard |
| 4.53589 | 0.18832 | standard |
| 4.55621 | 0.18832 | standard |
| 6.28434 | 0.188334 | standard |
| 6.30467 | 0.188334 | standard |
| 7.23088 | 0.536659 | standard |
| 7.23491 | 0.247264 | standard |
| 7.25185 | 1.0007 | standard |
| 7.25811 | 0.196445 | standard |
| 7.29311 | 0.196445 | standard |
| 7.29936 | 1.0007 | standard |
| 7.3163 | 0.247264 | standard |
| 7.32034 | 0.536659 | standard |
| 4.53797 | 0.197772 | standard |
| 4.55423 | 0.197772 | standard |
| 6.28643 | 0.197816 | standard |
| 6.30259 | 0.197816 | standard |
| 7.23354 | 0.613603 | standard |
| 7.23677 | 0.274875 | standard |
| 7.25027 | 1.00112 | standard |
| 7.25555 | 0.184439 | standard |
| 7.29566 | 0.184439 | standard |
| 7.30095 | 1.0011 | standard |
| 7.31444 | 0.274875 | standard |
| 7.31767 | 0.613603 | standard |
| 4.53936 | 0.203313 | standard |
| 4.55284 | 0.203313 | standard |
| 6.28771 | 0.203319 | standard |
| 6.3012 | 0.203319 | standard |
| 7.23532 | 0.66381 | standard |
| 7.23781 | 0.299575 | standard |
| 7.24921 | 1.00011 | standard |
| 7.25373 | 0.176445 | standard |
| 7.29749 | 0.176445 | standard |
| 7.302 | 1.00011 | standard |
| 7.3134 | 0.299575 | standard |
| 7.31589 | 0.66381 | standard |
| 4.54035 | 0.208369 | standard |
| 4.55195 | 0.208369 | standard |
| 6.28871 | 0.208373 | standard |
| 6.30031 | 0.208374 | standard |
| 7.23644 | 0.704055 | standard |
| 7.23873 | 0.307585 | standard |
| 7.24842 | 1.00005 | standard |
| 7.25226 | 0.174599 | standard |
| 7.29895 | 0.174626 | standard |
| 7.3028 | 1.00011 | standard |
| 7.31254 | 0.313569 | standard |
| 7.3147 | 0.703879 | standard |
| 7.31842 | 0.110542 | standard |
| 4.54075 | 0.21051 | standard |
| 4.55155 | 0.21051 | standard |
| 6.2891 | 0.210514 | standard |
| 6.29991 | 0.210514 | standard |
| 7.23342 | 0.112758 | standard |
| 7.23694 | 0.72142 | standard |
| 7.23902 | 0.316313 | standard |
| 7.24805 | 1.00044 | standard |
| 7.25169 | 0.172416 | standard |
| 7.29953 | 0.172415 | standard |
| 7.30316 | 1.00044 | standard |
| 7.3122 | 0.316313 | standard |
| 7.31428 | 0.721421 | standard |
| 7.31779 | 0.112758 | standard |
| 4.54104 | 0.212714 | standard |
| 4.55116 | 0.212714 | standard |
| 6.2894 | 0.212718 | standard |
| 6.29951 | 0.212718 | standard |
| 7.23733 | 0.738786 | standard |
| 7.24776 | 1.00055 | standard |
| 7.25121 | 0.170097 | standard |
| 7.30001 | 0.170097 | standard |
| 7.30346 | 1.00055 | standard |
| 7.31388 | 0.738786 | standard |
| 4.54164 | 0.215632 | standard |
| 4.55066 | 0.215632 | standard |
| 6.28999 | 0.215635 | standard |
| 6.29902 | 0.215635 | standard |
| 7.23499 | 0.117606 | standard |
| 7.23803 | 0.762402 | standard |
| 7.23976 | 0.331899 | standard |
| 7.24726 | 1.0007 | standard |
| 7.25033 | 0.168466 | standard |
| 7.30088 | 0.168466 | standard |
| 7.30395 | 1.0007 | standard |
| 7.31146 | 0.331899 | standard |
| 7.31319 | 0.762402 | standard |
| 7.31623 | 0.117606 | standard |
| 4.54184 | 0.215908 | standard |
| 4.55036 | 0.215908 | standard |
| 6.29019 | 0.215911 | standard |
| 6.29872 | 0.215911 | standard |
| 7.23549 | 0.119979 | standard |
| 7.23833 | 0.772313 | standard |
| 7.24703 | 1.00016 | standard |
| 7.24995 | 0.166894 | standard |
| 7.30127 | 0.166894 | standard |
| 7.30418 | 1.00016 | standard |
| 7.31289 | 0.772313 | standard |
| 7.31573 | 0.119979 | standard |
| 4.54203 | 0.21707 | standard |
| 4.55016 | 0.21707 | standard |
| 6.29039 | 0.217073 | standard |
| 6.29852 | 0.217073 | standard |
| 7.23596 | 0.123271 | standard |
| 7.23852 | 0.779533 | standard |
| 7.24006 | 0.337944 | standard |
| 7.24683 | 1.00017 | standard |
| 7.24967 | 0.163889 | standard |
| 7.30155 | 0.165256 | standard |
| 7.30435 | 0.994843 | standard |
| 7.31115 | 0.337827 | standard |
| 7.31269 | 0.779469 | standard |
| 7.31525 | 0.123241 | standard |
| 4.54243 | 0.219606 | standard |
| 4.54987 | 0.219606 | standard |
| 6.29079 | 0.219693 | standard |
| 6.29812 | 0.219693 | standard |
| 7.23656 | 0.125391 | standard |
| 7.23899 | 0.798104 | standard |
| 7.24654 | 1.00006 | standard |
| 7.24908 | 0.164658 | standard |
| 7.30213 | 0.164689 | standard |
| 7.30468 | 1.00015 | standard |
| 7.31085 | 0.346016 | standard |
| 7.31223 | 0.794732 | standard |
| 7.31466 | 0.125101 | standard |
| 4.54303 | 0.22353 | standard |
| 4.54927 | 0.22353 | standard |
| 6.29138 | 0.223532 | standard |
| 6.29763 | 0.223532 | standard |
| 7.23749 | 0.127323 | standard |
| 7.23961 | 0.827497 | standard |
| 7.24079 | 0.352952 | standard |
| 7.24604 | 1.00013 | standard |
| 7.24821 | 0.162703 | standard |
| 7.30301 | 0.162703 | standard |
| 7.30517 | 1.00013 | standard |
| 7.31042 | 0.352952 | standard |
| 7.3116 | 0.827497 | standard |
| 7.31373 | 0.127323 | standard |