2-Acetyl-7-methoxybenzofuran
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01349 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3 | |
| Note 1 | 22?23 | |
| Note 2 | 15,16,17?18,19,20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Acetyl-7-methoxybenzofuran | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.646 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.646 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.646 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 4.039 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 4.039 | -14.0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 4.039 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.351 | 8.086 | 8.227 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.446 | 1.5 | 1.167 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.188 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.856 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.999257 | standard |
| 7.1799 | 0.102789 | standard |
| 7.18189 | 0.103541 | standard |
| 7.19357 | 0.121359 | standard |
| 7.19556 | 0.120826 | standard |
| 7.33741 | 0.0818393 | standard |
| 7.35097 | 0.168306 | standard |
| 7.36457 | 0.0914121 | standard |
| 7.43987 | 0.127435 | standard |
| 7.45335 | 0.0978962 | standard |
| 7.85527 | 0.246636 | standard |
| 7.85583 | 0.246635 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.998739 | standard |
| 6.99377 | 0.0169331 | standard |
| 7.15797 | 0.111696 | standard |
| 7.2644 | 0.236595 | standard |
| 7.33705 | 0.390804 | standard |
| 7.49729 | 0.140398 | standard |
| 7.68202 | 0.0154681 | standard |
| 7.85543 | 0.286027 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.999153 | standard |
| 7.07361 | 0.0294093 | standard |
| 7.13392 | 0.0549092 | standard |
| 7.18798 | 0.109838 | standard |
| 7.24498 | 0.191253 | standard |
| 7.34255 | 0.254071 | standard |
| 7.39481 | 0.177549 | standard |
| 7.45589 | 0.19318 | standard |
| 7.85526 | 0.279263 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.998866 | standard |
| 7.10899 | 0.04157 | standard |
| 7.14533 | 0.0593126 | standard |
| 7.19881 | 0.116819 | standard |
| 7.23613 | 0.18353 | standard |
| 7.30531 | 0.0492911 | standard |
| 7.3452 | 0.207319 | standard |
| 7.41007 | 0.165967 | standard |
| 7.43644 | 0.214999 | standard |
| 7.49803 | 0.0392871 | standard |
| 7.85523 | 0.272494 | standard |
| 2.64628 | 0.998578 | standard |
| 4.03886 | 1.0 | standard |
| 7.11986 | 0.0468492 | standard |
| 7.14938 | 0.0620606 | standard |
| 7.20125 | 0.120191 | standard |
| 7.23085 | 0.158302 | standard |
| 7.25885 | 0.091873 | standard |
| 7.29708 | 0.0376281 | standard |
| 7.34602 | 0.19504 | standard |
| 7.42897 | 0.213594 | standard |
| 7.49426 | 0.0403121 | standard |
| 7.85518 | 0.269234 | standard |
| 2.64628 | 0.999489 | standard |
| 4.03886 | 1.0 | standard |
| 7.12818 | 0.0516146 | standard |
| 7.15278 | 0.0648857 | standard |
| 7.20271 | 0.122955 | standard |
| 7.2272 | 0.150179 | standard |
| 7.26847 | 0.081422 | standard |
| 7.34669 | 0.18641 | standard |
| 7.41948 | 0.229651 | standard |
| 7.49089 | 0.0419393 | standard |
| 7.85514 | 0.266844 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.998798 | standard |
| 7.16152 | 0.080108 | standard |
| 7.16945 | 0.0850444 | standard |
| 7.20145 | 0.127892 | standard |
| 7.2093 | 0.133096 | standard |
| 7.30955 | 0.0758595 | standard |
| 7.34954 | 0.168739 | standard |
| 7.38953 | 0.104985 | standard |
| 7.43034 | 0.144755 | standard |
| 7.46956 | 0.0651553 | standard |
| 7.85556 | 0.254279 | standard |
| 2.64628 | 0.999109 | standard |
| 4.03886 | 1.0 | standard |
| 7.17111 | 0.0915916 | standard |
| 7.17564 | 0.0944013 | standard |
| 7.19816 | 0.126466 | standard |
| 7.20261 | 0.12827 | standard |
| 7.32348 | 0.0781352 | standard |
| 7.3504 | 0.167789 | standard |
| 7.37741 | 0.097071 | standard |
| 7.4346 | 0.139422 | standard |
| 7.46126 | 0.0812385 | standard |
| 7.85554 | 0.250613 | standard |
| 2.64628 | 0.999635 | standard |
| 4.03886 | 1.0 | standard |
| 7.17569 | 0.0981575 | standard |
| 7.17876 | 0.100143 | standard |
| 7.19597 | 0.124011 | standard |
| 7.19912 | 0.12371 | standard |
| 7.33047 | 0.0799444 | standard |
| 7.35072 | 0.167973 | standard |
| 7.37102 | 0.0942371 | standard |
| 7.43714 | 0.134297 | standard |
| 7.45721 | 0.0885801 | standard |
| 7.85547 | 0.249587 | standard |
| 7.85571 | 0.24959 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.998418 | standard |
| 7.17828 | 0.101183 | standard |
| 7.18064 | 0.101938 | standard |
| 7.19462 | 0.123287 | standard |
| 7.19698 | 0.122849 | standard |
| 7.33463 | 0.0811013 | standard |
| 7.35088 | 0.168111 | standard |
| 7.36715 | 0.0925831 | standard |
| 7.43873 | 0.130678 | standard |
| 7.45479 | 0.0938236 | standard |
| 7.8552 | 0.246734 | standard |
| 7.8559 | 0.246732 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.99916 | standard |
| 7.1799 | 0.102785 | standard |
| 7.18189 | 0.103536 | standard |
| 7.19357 | 0.121354 | standard |
| 7.19556 | 0.120821 | standard |
| 7.33741 | 0.0818353 | standard |
| 7.35097 | 0.168298 | standard |
| 7.36457 | 0.0914081 | standard |
| 7.43987 | 0.12743 | standard |
| 7.45335 | 0.0978922 | standard |
| 7.85527 | 0.246626 | standard |
| 7.85583 | 0.246625 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.999259 | standard |
| 7.18116 | 0.104621 | standard |
| 7.18282 | 0.105358 | standard |
| 7.19284 | 0.120739 | standard |
| 7.1945 | 0.120166 | standard |
| 7.33939 | 0.0823532 | standard |
| 7.35107 | 0.168141 | standard |
| 7.36269 | 0.0906042 | standard |
| 7.44071 | 0.125935 | standard |
| 7.45219 | 0.0998371 | standard |
| 7.85555 | 0.254985 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.998648 | standard |
| 7.18165 | 0.1062 | standard |
| 7.18311 | 0.106887 | standard |
| 7.19251 | 0.119198 | standard |
| 7.19414 | 0.118585 | standard |
| 7.34018 | 0.0825573 | standard |
| 7.35107 | 0.167998 | standard |
| 7.36189 | 0.0902622 | standard |
| 7.44099 | 0.125118 | standard |
| 7.45181 | 0.100724 | standard |
| 7.85533 | 0.246393 | standard |
| 7.85577 | 0.246392 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.999245 | standard |
| 7.18202 | 0.106128 | standard |
| 7.18343 | 0.106827 | standard |
| 7.19232 | 0.120384 | standard |
| 7.19373 | 0.119812 | standard |
| 7.34088 | 0.0827823 | standard |
| 7.35107 | 0.167921 | standard |
| 7.3613 | 0.0899681 | standard |
| 7.44129 | 0.123677 | standard |
| 7.4514 | 0.101958 | standard |
| 7.85555 | 0.254904 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.999118 | standard |
| 7.18269 | 0.106632 | standard |
| 7.18396 | 0.10735 | standard |
| 7.1918 | 0.119375 | standard |
| 7.19307 | 0.118763 | standard |
| 7.34207 | 0.0831463 | standard |
| 7.35107 | 0.16769 | standard |
| 7.36011 | 0.0895332 | standard |
| 7.44185 | 0.123373 | standard |
| 7.45076 | 0.102994 | standard |
| 7.8556 | 0.24947 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.997358 | standard |
| 7.18298 | 0.107093 | standard |
| 7.18416 | 0.107777 | standard |
| 7.19169 | 0.1192 | standard |
| 7.19288 | 0.11861 | standard |
| 7.34256 | 0.0831933 | standard |
| 7.35113 | 0.168455 | standard |
| 7.35971 | 0.0892462 | standard |
| 7.44205 | 0.123004 | standard |
| 7.45056 | 0.103649 | standard |
| 7.85555 | 0.252443 | standard |
| 2.64628 | 1.0 | standard |
| 4.03886 | 0.99693 | standard |
| 7.18327 | 0.107957 | standard |
| 7.18436 | 0.108634 | standard |
| 7.19149 | 0.119543 | standard |
| 7.19258 | 0.118953 | standard |
| 7.34296 | 0.0832842 | standard |
| 7.35113 | 0.168367 | standard |
| 7.35932 | 0.0890341 | standard |
| 7.44226 | 0.121642 | standard |
| 7.45032 | 0.104543 | standard |
| 7.85539 | 0.24609 | standard |
| 7.85571 | 0.24609 | standard |
| 2.64628 | 0.999563 | standard |
| 4.03886 | 1.0 | standard |
| 7.18444 | 0.111505 | standard |
| 7.18518 | 0.11209 | standard |
| 7.19078 | 0.120676 | standard |
| 7.19151 | 0.120144 | standard |
| 7.34484 | 0.0839752 | standard |
| 7.35113 | 0.168326 | standard |
| 7.35743 | 0.0884052 | standard |
| 7.44309 | 0.119314 | standard |
| 7.44933 | 0.10529 | standard |
| 7.8556 | 0.249438 | standard |