1H-1lambda~6~-benzo[b]thiophene-1,1-dione
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02494 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H | |
| Note 1 | 16?17 | |
| Note 2 | 12,14?13,15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1H-1lambda~6~-benzo[b]thiophene-1,1-dione | 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 | 7.649 | 7.637 | 7.388 | 1.5 | 0 | 0 |
| 13 | 0 | 7.717 | 1.5 | 8.664 | 0 | 0 |
| 14 | 0 | 0 | 7.571 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.571 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 6.992 | 7.515 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.826 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.98609 | 0.695958 | standard |
| 6.99868 | 0.695959 | standard |
| 7.56506 | 0.796385 | standard |
| 7.5778 | 1.00003 | standard |
| 7.63516 | 0.22957 | standard |
| 7.63729 | 0.234197 | standard |
| 7.64771 | 0.461716 | standard |
| 7.64969 | 0.446195 | standard |
| 7.65998 | 0.251697 | standard |
| 7.66209 | 0.236902 | standard |
| 7.70349 | 0.308601 | standard |
| 7.7055 | 0.306108 | standard |
| 7.71791 | 0.444438 | standard |
| 7.73042 | 0.185412 | standard |
| 7.73243 | 0.179695 | standard |
| 7.81985 | 0.696722 | standard |
| 7.83234 | 0.696618 | standard |
| 6.88809 | 0.163217 | standard |
| 7.07592 | 0.251698 | standard |
| 7.38347 | 0.0390691 | standard |
| 7.62575 | 1.0 | standard |
| 7.73972 | 0.354628 | standard |
| 7.92999 | 0.175739 | standard |
| 6.92514 | 0.252231 | standard |
| 7.05033 | 0.336639 | standard |
| 7.45419 | 0.0750283 | standard |
| 7.61779 | 1.0 | standard |
| 7.76774 | 0.405508 | standard |
| 7.89316 | 0.267995 | standard |
| 6.94287 | 0.366691 | standard |
| 7.03675 | 0.454496 | standard |
| 7.48918 | 0.141131 | standard |
| 7.60995 | 1.0 | standard |
| 7.63482 | 0.910186 | standard |
| 7.65257 | 0.777862 | standard |
| 7.69927 | 0.304458 | standard |
| 7.78129 | 0.544562 | standard |
| 7.87553 | 0.38161 | standard |
| 6.94862 | 0.411034 | standard |
| 7.03209 | 0.496592 | standard |
| 7.50043 | 0.174459 | standard |
| 7.53648 | 0.209476 | standard |
| 7.6065 | 1.0 | standard |
| 7.6366 | 0.862483 | standard |
| 7.65706 | 0.70675 | standard |
| 7.69716 | 0.347579 | standard |
| 7.74002 | 0.225308 | standard |
| 7.78607 | 0.546565 | standard |
| 7.86976 | 0.422442 | standard |
| 6.95318 | 0.435682 | standard |
| 7.02832 | 0.515577 | standard |
| 7.50907 | 0.200738 | standard |
| 7.53856 | 0.238305 | standard |
| 7.58094 | 0.618661 | standard |
| 7.60317 | 1.00001 | standard |
| 7.63789 | 0.7915 | standard |
| 7.66203 | 0.640898 | standard |
| 7.69509 | 0.378084 | standard |
| 7.73329 | 0.243009 | standard |
| 7.76276 | 0.188675 | standard |
| 7.7902 | 0.554757 | standard |
| 7.86522 | 0.444986 | standard |
| 6.9732 | 0.634918 | standard |
| 7.01077 | 0.685924 | standard |
| 7.54421 | 0.478614 | standard |
| 7.5535 | 0.556052 | standard |
| 7.5822 | 0.929854 | standard |
| 7.59003 | 1.0 | standard |
| 7.60609 | 0.309678 | standard |
| 7.61641 | 0.286295 | standard |
| 7.64442 | 0.519088 | standard |
| 7.65297 | 0.395067 | standard |
| 7.6814 | 0.60074 | standard |
| 7.69112 | 0.508303 | standard |
| 7.72188 | 0.321886 | standard |
| 7.7302 | 0.290998 | standard |
| 7.76022 | 0.115599 | standard |
| 7.76795 | 0.108143 | standard |
| 7.80765 | 0.69297 | standard |
| 7.84522 | 0.638434 | standard |
| 6.97974 | 0.657089 | standard |
| 7.00472 | 0.694161 | standard |
| 7.5546 | 0.611544 | standard |
| 7.55908 | 0.671371 | standard |
| 7.58099 | 0.978312 | standard |
| 7.58405 | 1.00002 | standard |
| 7.62138 | 0.223959 | standard |
| 7.62649 | 0.236201 | standard |
| 7.64624 | 0.465428 | standard |
| 7.65099 | 0.411367 | standard |
| 7.67 | 0.268853 | standard |
| 7.67549 | 0.236031 | standard |
| 7.69184 | 0.375065 | standard |
| 7.69698 | 0.356535 | standard |
| 7.71995 | 0.372496 | standard |
| 7.74497 | 0.139916 | standard |
| 7.74951 | 0.131882 | standard |
| 7.8137 | 0.696652 | standard |
| 7.83878 | 0.658703 | standard |
| 6.98291 | 0.667361 | standard |
| 7.00175 | 0.696106 | standard |
| 7.55947 | 0.688683 | standard |
| 7.56198 | 0.726621 | standard |
| 7.58088 | 1.00001 | standard |
| 7.62836 | 0.224084 | standard |
| 7.63171 | 0.231446 | standard |
| 7.64709 | 0.459959 | standard |
| 7.65023 | 0.429989 | standard |
| 7.66518 | 0.254512 | standard |
| 7.66879 | 0.229402 | standard |
| 7.69739 | 0.335486 | standard |
| 7.70089 | 0.328583 | standard |
| 7.71896 | 0.408721 | standard |
| 7.73762 | 0.15927 | standard |
| 7.74081 | 0.152448 | standard |
| 7.81677 | 0.697582 | standard |
| 7.83551 | 0.668491 | standard |
| 6.9849 | 0.68507 | standard |
| 6.99986 | 0.685073 | standard |
| 7.56208 | 0.732874 | standard |
| 7.56387 | 0.765641 | standard |
| 7.57888 | 1.00003 | standard |
| 7.63244 | 0.224778 | standard |
| 7.63506 | 0.230316 | standard |
| 7.64745 | 0.458367 | standard |
| 7.64988 | 0.436946 | standard |
| 7.66207 | 0.249076 | standard |
| 7.66482 | 0.230065 | standard |
| 7.70104 | 0.316636 | standard |
| 7.70358 | 0.311848 | standard |
| 7.71828 | 0.425122 | standard |
| 7.73334 | 0.173946 | standard |
| 7.73572 | 0.167954 | standard |
| 7.81856 | 0.68576 | standard |
| 7.83363 | 0.685579 | standard |
| 6.98609 | 0.69595 | standard |
| 6.99868 | 0.695951 | standard |
| 7.56506 | 0.796382 | standard |
| 7.5778 | 1.00003 | standard |
| 7.63516 | 0.229569 | standard |
| 7.63729 | 0.234196 | standard |
| 7.64771 | 0.461714 | standard |
| 7.64969 | 0.446194 | standard |
| 7.65998 | 0.251696 | standard |
| 7.66209 | 0.236901 | standard |
| 7.70349 | 0.308601 | standard |
| 7.7055 | 0.306108 | standard |
| 7.71791 | 0.444436 | standard |
| 7.73042 | 0.18541 | standard |
| 7.73243 | 0.179693 | standard |
| 7.81985 | 0.696715 | standard |
| 7.83234 | 0.69661 | standard |
| 6.98708 | 0.707485 | standard |
| 6.99778 | 0.707486 | standard |
| 7.56592 | 0.824769 | standard |
| 7.577 | 1.00005 | standard |
| 7.6371 | 0.233984 | standard |
| 7.63891 | 0.238152 | standard |
| 7.6479 | 0.473354 | standard |
| 7.64951 | 0.465507 | standard |
| 7.65849 | 0.256765 | standard |
| 7.66012 | 0.245 | standard |
| 7.70534 | 0.303773 | standard |
| 7.70702 | 0.302795 | standard |
| 7.71778 | 0.451611 | standard |
| 7.72842 | 0.195017 | standard |
| 7.73009 | 0.190449 | standard |
| 7.82074 | 0.70791 | standard |
| 7.83144 | 0.707843 | standard |
| 6.98738 | 0.702762 | standard |
| 6.99739 | 0.702763 | standard |
| 7.56631 | 0.828818 | standard |
| 7.57649 | 1.00006 | standard |
| 7.63789 | 0.234327 | standard |
| 7.6395 | 0.23817 | standard |
| 7.64799 | 0.468046 | standard |
| 7.64948 | 0.458771 | standard |
| 7.65777 | 0.252328 | standard |
| 7.65937 | 0.240972 | standard |
| 7.70601 | 0.291079 | standard |
| 7.70765 | 0.292877 | standard |
| 7.71759 | 0.452654 | standard |
| 7.72773 | 0.198151 | standard |
| 7.72919 | 0.194001 | standard |
| 7.82104 | 0.703126 | standard |
| 7.83105 | 0.703072 | standard |
| 6.98767 | 0.711102 | standard |
| 6.99709 | 0.711103 | standard |
| 7.5666 | 0.842068 | standard |
| 7.57637 | 1.00004 | standard |
| 7.63855 | 0.234603 | standard |
| 7.64013 | 0.238054 | standard |
| 7.64798 | 0.471087 | standard |
| 7.64947 | 0.462567 | standard |
| 7.65725 | 0.251212 | standard |
| 7.65882 | 0.24027 | standard |
| 7.70672 | 0.294961 | standard |
| 7.70814 | 0.296763 | standard |
| 7.71757 | 0.462451 | standard |
| 7.72702 | 0.202271 | standard |
| 7.72843 | 0.198001 | standard |
| 7.82133 | 0.711424 | standard |
| 7.83075 | 0.711379 | standard |
| 6.98827 | 0.712857 | standard |
| 6.99659 | 0.712857 | standard |
| 7.56701 | 0.850819 | standard |
| 7.57557 | 1.00001 | standard |
| 7.63974 | 0.239669 | standard |
| 7.64102 | 0.242759 | standard |
| 7.64805 | 0.468354 | standard |
| 7.6494 | 0.461083 | standard |
| 7.65636 | 0.254394 | standard |
| 7.65763 | 0.245192 | standard |
| 7.70778 | 0.288383 | standard |
| 7.70905 | 0.28963 | standard |
| 7.71747 | 0.462959 | standard |
| 7.7258 | 0.206966 | standard |
| 7.72707 | 0.202706 | standard |
| 7.82193 | 0.713109 | standard |
| 7.83025 | 0.713078 | standard |
| 6.98847 | 0.714869 | standard |
| 6.9964 | 0.714869 | standard |
| 7.56726 | 0.866639 | standard |
| 7.57555 | 1.0 | standard |
| 7.64023 | 0.241181 | standard |
| 7.64142 | 0.244198 | standard |
| 7.64817 | 0.479426 | standard |
| 7.64926 | 0.472467 | standard |
| 7.65596 | 0.255225 | standard |
| 7.65714 | 0.246532 | standard |
| 7.70827 | 0.287553 | standard |
| 7.70945 | 0.289016 | standard |
| 7.71743 | 0.467376 | standard |
| 7.7254 | 0.20674 | standard |
| 7.72659 | 0.204521 | standard |
| 7.82213 | 0.715399 | standard |
| 7.82996 | 0.715373 | standard |
| 6.98866 | 0.713871 | standard |
| 6.9962 | 0.713872 | standard |
| 7.5674 | 0.875282 | standard |
| 7.57533 | 1.00003 | standard |
| 7.64059 | 0.236365 | standard |
| 7.64185 | 0.239855 | standard |
| 7.64817 | 0.476223 | standard |
| 7.64929 | 0.465778 | standard |
| 7.65553 | 0.250512 | standard |
| 7.65679 | 0.241232 | standard |
| 7.70863 | 0.279488 | standard |
| 7.70989 | 0.281442 | standard |
| 7.71737 | 0.455754 | standard |
| 7.72487 | 0.204928 | standard |
| 7.72613 | 0.202199 | standard |
| 7.82232 | 0.714394 | standard |
| 7.82976 | 0.714372 | standard |
| 6.98956 | 0.730516 | standard |
| 6.99531 | 0.730516 | standard |
| 7.56834 | 0.894054 | standard |
| 7.57415 | 1.0 | standard |
| 7.6426 | 0.255005 | standard |
| 7.64333 | 0.259339 | standard |
| 7.64833 | 0.482129 | standard |
| 7.6492 | 0.48203 | standard |
| 7.65403 | 0.258037 | standard |
| 7.65495 | 0.25226 | standard |
| 7.71063 | 0.288702 | standard |
| 7.71136 | 0.290694 | standard |
| 7.71723 | 0.494632 | standard |
| 7.72306 | 0.220122 | standard |
| 7.72398 | 0.217273 | standard |
| 7.82312 | 0.73022 | standard |
| 7.82897 | 0.73021 | standard |