4-Propoxybenzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01543 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3 | |
| Note 1 | 20,21?18,19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Propoxybenzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 0.994 | -14.0 | -14.0 | 7.974 | 7.974 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0.994 | -14.0 | 7.974 | 7.974 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0.994 | 7.974 | 7.974 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 1.796 | -14.0 | 0 | 0 | 0 | 0 | 6.986 | 6.986 |
| 17 | 0 | 0 | 0 | 0 | 1.796 | 0 | 0 | 0 | 0 | 6.986 | 6.986 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.727 | 1.5 | 8.842 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.727 | 0 | 8.842 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.099 | 1.5 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.099 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.091 | -14.0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.091 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 0.980733 | 0.503917 | standard |
| 0.994001 | 1.00046 | standard |
| 1.00727 | 0.511753 | standard |
| 1.7641 | 0.0484884 | standard |
| 1.777 | 0.178701 | standard |
| 1.78919 | 0.340055 | standard |
| 1.80211 | 0.347011 | standard |
| 1.8143 | 0.18073 | standard |
| 1.82717 | 0.0466833 | standard |
| 4.07993 | 0.345804 | standard |
| 4.09155 | 0.673741 | standard |
| 4.10317 | 0.345504 | standard |
| 7.09168 | 0.556526 | standard |
| 7.10624 | 0.56558 | standard |
| 7.71962 | 0.566295 | standard |
| 7.73419 | 0.556531 | standard |
| 0.787308 | 0.257644 | standard |
| 0.820858 | 0.223127 | standard |
| 0.990004 | 0.965966 | standard |
| 1.15677 | 0.725207 | standard |
| 1.37457 | 0.118054 | standard |
| 1.53092 | 0.302233 | standard |
| 1.70124 | 0.395332 | standard |
| 1.88706 | 0.29458 | standard |
| 2.07363 | 0.158497 | standard |
| 2.14346 | 0.0755021 | standard |
| 2.26189 | 0.0355671 | standard |
| 2.30275 | 0.0307471 | standard |
| 3.92932 | 0.471529 | standard |
| 4.09621 | 0.769223 | standard |
| 4.26466 | 0.331428 | standard |
| 6.96976 | 0.510144 | standard |
| 7.19084 | 1.0 | standard |
| 7.63502 | 0.999972 | standard |
| 7.8561 | 0.510083 | standard |
| 0.856164 | 0.338753 | standard |
| 0.990327 | 1.0 | standard |
| 1.11118 | 0.690989 | standard |
| 1.49478 | 0.0778872 | standard |
| 1.5108 | 0.075961 | standard |
| 1.61781 | 0.26119 | standard |
| 1.67381 | 0.0981901 | standard |
| 1.73517 | 0.393327 | standard |
| 1.8639 | 0.332395 | standard |
| 1.98303 | 0.173285 | standard |
| 2.11048 | 0.038553 | standard |
| 3.98024 | 0.483446 | standard |
| 4.09447 | 0.849037 | standard |
| 4.20806 | 0.391829 | standard |
| 7.01721 | 0.585554 | standard |
| 7.164 | 0.915168 | standard |
| 7.66186 | 0.915153 | standard |
| 7.80866 | 0.585531 | standard |
| 0.891042 | 0.373941 | standard |
| 0.990444 | 1.0 | standard |
| 1.08546 | 0.641131 | standard |
| 1.56848 | 0.0657321 | standard |
| 1.66081 | 0.241677 | standard |
| 1.75008 | 0.379476 | standard |
| 1.84766 | 0.344646 | standard |
| 1.93723 | 0.17096 | standard |
| 2.0344 | 0.039471 | standard |
| 4.00688 | 0.44864 | standard |
| 4.09323 | 0.812177 | standard |
| 4.17925 | 0.388443 | standard |
| 7.0393 | 0.580857 | standard |
| 7.14919 | 0.812543 | standard |
| 7.67668 | 0.812535 | standard |
| 7.78656 | 0.580845 | standard |
| 0.902655 | 0.385607 | standard |
| 0.990686 | 1.0 | standard |
| 1.07634 | 0.62181 | standard |
| 1.59407 | 0.0628601 | standard |
| 1.67511 | 0.233911 | standard |
| 1.75507 | 0.373797 | standard |
| 1.8414 | 0.34466 | standard |
| 1.92191 | 0.168843 | standard |
| 2.00866 | 0.0399501 | standard |
| 4.01595 | 0.430319 | standard |
| 4.09286 | 0.793318 | standard |
| 4.16955 | 0.386223 | standard |
| 7.04642 | 0.574774 | standard |
| 7.14402 | 0.774813 | standard |
| 7.68184 | 0.774807 | standard |
| 7.77944 | 0.574765 | standard |
| 0.911885 | 0.394883 | standard |
| 0.991015 | 1.00001 | standard |
| 1.0688 | 0.605957 | standard |
| 1.61311 | 0.0609074 | standard |
| 1.6866 | 0.226413 | standard |
| 1.75912 | 0.366202 | standard |
| 1.83648 | 0.342864 | standard |
| 1.90954 | 0.166217 | standard |
| 1.98764 | 0.0401632 | standard |
| 4.0233 | 0.414507 | standard |
| 4.09261 | 0.773114 | standard |
| 4.16179 | 0.378332 | standard |
| 7.05204 | 0.566856 | standard |
| 7.13989 | 0.741499 | standard |
| 7.68598 | 0.741494 | standard |
| 7.77382 | 0.566849 | standard |
| 0.953371 | 0.449782 | standard |
| 0.993149 | 1.0 | standard |
| 1.03285 | 0.549066 | standard |
| 1.70225 | 0.0537579 | standard |
| 1.74018 | 0.198275 | standard |
| 1.77735 | 0.351523 | standard |
| 1.8155 | 0.334013 | standard |
| 1.85263 | 0.167974 | standard |
| 1.89118 | 0.042207 | standard |
| 4.05695 | 0.358601 | standard |
| 4.0918 | 0.696672 | standard |
| 4.12661 | 0.356189 | standard |
| 7.07632 | 0.541992 | standard |
| 7.12022 | 0.622231 | standard |
| 7.70565 | 0.62223 | standard |
| 7.74954 | 0.54199 | standard |
| 0.967128 | 0.475305 | standard |
| 0.993688 | 1.00017 | standard |
| 1.02022 | 0.534601 | standard |
| 1.73298 | 0.0520121 | standard |
| 1.75856 | 0.190067 | standard |
| 1.78315 | 0.345996 | standard |
| 1.80881 | 0.3373 | standard |
| 1.83332 | 0.171556 | standard |
| 1.85913 | 0.0434016 | standard |
| 4.06838 | 0.349515 | standard |
| 4.09164 | 0.681921 | standard |
| 4.1149 | 0.349438 | standard |
| 7.0841 | 0.542407 | standard |
| 7.11333 | 0.594924 | standard |
| 7.71254 | 0.594924 | standard |
| 7.74177 | 0.542406 | standard |
| 0.973918 | 0.488646 | standard |
| 0.993877 | 1.00021 | standard |
| 1.01376 | 0.523995 | standard |
| 1.74849 | 0.0507752 | standard |
| 1.76777 | 0.185015 | standard |
| 1.78613 | 0.345807 | standard |
| 1.80544 | 0.339927 | standard |
| 1.8238 | 0.176503 | standard |
| 1.84313 | 0.044447 | standard |
| 4.07414 | 0.345897 | standard |
| 4.09158 | 0.677164 | standard |
| 4.10902 | 0.346855 | standard |
| 7.08783 | 0.543421 | standard |
| 7.10978 | 0.583968 | standard |
| 7.71608 | 0.583968 | standard |
| 7.73803 | 0.54342 | standard |
| 0.978005 | 0.496674 | standard |
| 0.993957 | 1.00008 | standard |
| 1.0099 | 0.517967 | standard |
| 1.7578 | 0.0499487 | standard |
| 1.77328 | 0.182194 | standard |
| 1.78794 | 0.340589 | standard |
| 1.80344 | 0.343436 | standard |
| 1.81808 | 0.176931 | standard |
| 1.83351 | 0.0461547 | standard |
| 4.0776 | 0.344825 | standard |
| 4.09158 | 0.67225 | standard |
| 4.10555 | 0.344978 | standard |
| 7.0901 | 0.554581 | standard |
| 7.10772 | 0.565533 | standard |
| 7.71814 | 0.565533 | standard |
| 7.73577 | 0.554581 | standard |
| 0.980733 | 0.503862 | standard |
| 0.994001 | 1.00046 | standard |
| 1.00727 | 0.511636 | standard |
| 1.7641 | 0.0484954 | standard |
| 1.777 | 0.179261 | standard |
| 1.78919 | 0.340833 | standard |
| 1.80211 | 0.34705 | standard |
| 1.8143 | 0.180724 | standard |
| 1.82717 | 0.0466813 | standard |
| 4.07993 | 0.345776 | standard |
| 4.09155 | 0.674281 | standard |
| 4.10317 | 0.345477 | standard |
| 7.09168 | 0.556719 | standard |
| 7.10624 | 0.565776 | standard |
| 7.71962 | 0.566492 | standard |
| 7.73419 | 0.556725 | standard |
| 0.982638 | 0.505074 | standard |
| 0.994038 | 1.0 | standard |
| 1.00541 | 0.510054 | standard |
| 1.76861 | 0.0483921 | standard |
| 1.7796 | 0.179752 | standard |
| 1.79008 | 0.341215 | standard |
| 1.80114 | 0.342406 | standard |
| 1.81158 | 0.179377 | standard |
| 1.82262 | 0.0474912 | standard |
| 4.08157 | 0.344446 | standard |
| 4.09153 | 0.672703 | standard |
| 4.10152 | 0.343744 | standard |
| 7.09266 | 0.555882 | standard |
| 7.10526 | 0.563695 | standard |
| 7.7206 | 0.563695 | standard |
| 7.7332 | 0.555882 | standard |
| 0.983407 | 0.507532 | standard |
| 0.994038 | 1.0 | standard |
| 1.00467 | 0.510759 | standard |
| 1.77039 | 0.0474972 | standard |
| 1.78065 | 0.180024 | standard |
| 1.79043 | 0.341396 | standard |
| 1.80078 | 0.343804 | standard |
| 1.8105 | 0.180443 | standard |
| 1.82083 | 0.04747 | standard |
| 4.08221 | 0.345016 | standard |
| 4.09153 | 0.672747 | standard |
| 4.10084 | 0.3446 | standard |
| 7.09315 | 0.558752 | standard |
| 7.10486 | 0.56076 | standard |
| 7.721 | 0.56076 | standard |
| 7.73271 | 0.558752 | standard |
| 0.984101 | 0.5078 | standard |
| 0.994038 | 1.0 | standard |
| 1.00403 | 0.511087 | standard |
| 1.77193 | 0.0477428 | standard |
| 1.78156 | 0.180154 | standard |
| 1.79074 | 0.344551 | standard |
| 1.80042 | 0.346056 | standard |
| 1.80959 | 0.181358 | standard |
| 1.81925 | 0.0475732 | standard |
| 4.08281 | 0.345964 | standard |
| 4.09153 | 0.674858 | standard |
| 4.10025 | 0.345831 | standard |
| 7.09355 | 0.563596 | standard |
| 7.10447 | 0.561133 | standard |
| 7.72139 | 0.561133 | standard |
| 7.73231 | 0.563596 | standard |
| 0.985215 | 0.509474 | standard |
| 0.994087 | 1.0019 | standard |
| 1.0029 | 0.510774 | standard |
| 1.7745 | 0.0474924 | standard |
| 1.78316 | 0.178216 | standard |
| 1.79126 | 0.343572 | standard |
| 1.79988 | 0.343365 | standard |
| 1.808 | 0.180702 | standard |
| 1.81662 | 0.04753 | standard |
| 4.0838 | 0.344488 | standard |
| 4.09153 | 0.672218 | standard |
| 4.09926 | 0.344554 | standard |
| 7.09414 | 0.558678 | standard |
| 7.10388 | 0.560672 | standard |
| 7.72198 | 0.560672 | standard |
| 7.73173 | 0.558678 | standard |
| 0.985686 | 0.510063 | standard |
| 0.994087 | 1.00211 | standard |
| 1.00246 | 0.509802 | standard |
| 1.77559 | 0.0475091 | standard |
| 1.78377 | 0.180515 | standard |
| 1.79149 | 0.34491 | standard |
| 1.79966 | 0.343056 | standard |
| 1.80733 | 0.181238 | standard |
| 1.81553 | 0.0475201 | standard |
| 4.08419 | 0.344893 | standard |
| 4.09153 | 0.672578 | standard |
| 4.09886 | 0.344897 | standard |
| 7.09433 | 0.557179 | standard |
| 7.10358 | 0.561029 | standard |
| 7.72228 | 0.561029 | standard |
| 7.73154 | 0.557179 | standard |
| 0.986107 | 0.508818 | standard |
| 0.994087 | 1.00234 | standard |
| 1.00204 | 0.511174 | standard |
| 1.77658 | 0.0474814 | standard |
| 1.78436 | 0.179533 | standard |
| 1.79167 | 0.342203 | standard |
| 1.79944 | 0.342461 | standard |
| 1.80671 | 0.179837 | standard |
| 1.81444 | 0.047611 | standard |
| 4.08454 | 0.343957 | standard |
| 4.09153 | 0.672579 | standard |
| 4.09851 | 0.343954 | standard |
| 7.09463 | 0.5623 | standard |
| 7.10339 | 0.557917 | standard |
| 7.72247 | 0.557917 | standard |
| 7.73123 | 0.5623 | standard |
| 0.987966 | 0.511399 | standard |
| 0.994087 | 1.00386 | standard |
| 1.00021 | 0.512172 | standard |
| 1.78099 | 0.0478632 | standard |
| 1.78689 | 0.182714 | standard |
| 1.79256 | 0.347707 | standard |
| 1.7985 | 0.347295 | standard |
| 1.80416 | 0.181957 | standard |
| 1.81008 | 0.0476744 | standard |
| 4.08618 | 0.346008 | standard |
| 4.09153 | 0.675219 | standard |
| 4.09688 | 0.346001 | standard |
| 7.09561 | 0.561051 | standard |
| 7.1024 | 0.561051 | standard |
| 7.72346 | 0.561051 | standard |
| 7.73025 | 0.561051 | standard |