2-Phenoxyacetamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.13651 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) | |
| Note 1 | 17,18 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Phenoxyacetamide | 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 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 7.096 | 7.781 | 7.781 | 1.208 | 1.208 | 0 | 0 |
| 13 | 0 | 7.397 | 1.5 | 8.697 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.397 | 0 | 8.697 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.035 | 1.5 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.035 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 4.579 | 15.81 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 4.578 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.57843 | 1.0 | standard |
| 7.02797 | 0.33406 | standard |
| 7.04108 | 0.351122 | standard |
| 7.08303 | 0.0862622 | standard |
| 7.09596 | 0.180405 | standard |
| 7.10892 | 0.101409 | standard |
| 7.38366 | 0.235177 | standard |
| 7.3973 | 0.377027 | standard |
| 7.41097 | 0.202196 | standard |
| 4.57843 | 1.0 | standard |
| 6.94795 | 0.165942 | standard |
| 7.12292 | 0.643188 | standard |
| 7.18153 | 0.397155 | standard |
| 7.26022 | 0.573968 | standard |
| 7.3861 | 0.187614 | standard |
| 7.48712 | 0.112933 | standard |
| 7.61547 | 0.0612253 | standard |
| 7.67409 | 0.0379811 | standard |
| 4.57843 | 1.0 | standard |
| 6.96524 | 0.220613 | standard |
| 7.09903 | 0.574781 | standard |
| 7.17203 | 0.210471 | standard |
| 7.28988 | 0.384224 | standard |
| 7.38546 | 0.168372 | standard |
| 7.41472 | 0.174565 | standard |
| 7.44445 | 0.18023 | standard |
| 7.54163 | 0.080669 | standard |
| 4.57843 | 1.0 | standard |
| 6.98151 | 0.272643 | standard |
| 7.08726 | 0.54995 | standard |
| 7.16173 | 0.159551 | standard |
| 7.1728 | 0.155402 | standard |
| 7.31166 | 0.316642 | standard |
| 7.40837 | 0.244193 | standard |
| 7.50661 | 0.09999 | standard |
| 4.57843 | 1.0 | standard |
| 6.98637 | 0.291233 | standard |
| 7.06997 | 0.473145 | standard |
| 7.08265 | 0.528377 | standard |
| 7.15737 | 0.146431 | standard |
| 7.16768 | 0.148546 | standard |
| 7.31977 | 0.297885 | standard |
| 7.40573 | 0.273231 | standard |
| 7.49472 | 0.108839 | standard |
| 4.57843 | 1.0 | standard |
| 6.992 | 0.293148 | standard |
| 7.0694 | 0.481174 | standard |
| 7.07803 | 0.496883 | standard |
| 7.16226 | 0.142504 | standard |
| 7.32707 | 0.288659 | standard |
| 7.40508 | 0.292641 | standard |
| 7.48513 | 0.116487 | standard |
| 4.57843 | 1.0 | standard |
| 7.01403 | 0.310038 | standard |
| 7.05534 | 0.441798 | standard |
| 7.09388 | 0.190217 | standard |
| 7.13246 | 0.118036 | standard |
| 7.35897 | 0.266714 | standard |
| 7.39978 | 0.362635 | standard |
| 7.44029 | 0.163007 | standard |
| 4.57843 | 1.0 | standard |
| 7.02105 | 0.320541 | standard |
| 7.04749 | 0.363518 | standard |
| 7.06915 | 0.0944755 | standard |
| 7.09518 | 0.183298 | standard |
| 7.12102 | 0.10911 | standard |
| 7.37095 | 0.251423 | standard |
| 7.39816 | 0.370884 | standard |
| 7.42543 | 0.180729 | standard |
| 4.57843 | 1.0 | standard |
| 7.02452 | 0.325114 | standard |
| 7.04427 | 0.357268 | standard |
| 7.07627 | 0.0858893 | standard |
| 7.09562 | 0.18136 | standard |
| 7.11503 | 0.104753 | standard |
| 7.3772 | 0.243358 | standard |
| 7.39766 | 0.373176 | standard |
| 7.41814 | 0.19036 | standard |
| 4.57843 | 1.0 | standard |
| 7.02664 | 0.326298 | standard |
| 7.04236 | 0.353378 | standard |
| 7.08034 | 0.0859362 | standard |
| 7.09585 | 0.180128 | standard |
| 7.1114 | 0.102281 | standard |
| 7.38104 | 0.238187 | standard |
| 7.39742 | 0.373457 | standard |
| 7.4138 | 0.195849 | standard |
| 4.57843 | 1.0 | standard |
| 7.02797 | 0.334062 | standard |
| 7.04108 | 0.351124 | standard |
| 7.08303 | 0.0862632 | standard |
| 7.09596 | 0.180406 | standard |
| 7.10892 | 0.10141 | standard |
| 7.38366 | 0.235178 | standard |
| 7.3973 | 0.377029 | standard |
| 7.41097 | 0.202197 | standard |
| 4.57843 | 1.0 | standard |
| 7.02891 | 0.335599 | standard |
| 7.04017 | 0.346379 | standard |
| 7.08499 | 0.0892946 | standard |
| 7.09605 | 0.181174 | standard |
| 7.10716 | 0.0970656 | standard |
| 7.38557 | 0.229375 | standard |
| 7.39726 | 0.376231 | standard |
| 7.40896 | 0.205248 | standard |
| 4.57843 | 1.0 | standard |
| 7.02928 | 0.338503 | standard |
| 7.03987 | 0.348851 | standard |
| 7.08572 | 0.0889953 | standard |
| 7.0961 | 0.178954 | standard |
| 7.10642 | 0.0963671 | standard |
| 7.38625 | 0.22726 | standard |
| 7.3972 | 0.377889 | standard |
| 7.40817 | 0.206734 | standard |
| 4.57843 | 1.0 | standard |
| 7.02961 | 0.33689 | standard |
| 7.03952 | 0.347149 | standard |
| 7.08635 | 0.0892019 | standard |
| 7.0961 | 0.180021 | standard |
| 7.10583 | 0.0959757 | standard |
| 7.38695 | 0.227704 | standard |
| 7.39719 | 0.375363 | standard |
| 7.40744 | 0.207952 | standard |
| 4.57843 | 1.0 | standard |
| 7.03021 | 0.340462 | standard |
| 7.039 | 0.344018 | standard |
| 7.08751 | 0.0910268 | standard |
| 7.09616 | 0.179527 | standard |
| 7.1048 | 0.09576 | standard |
| 7.38806 | 0.223454 | standard |
| 7.39716 | 0.375483 | standard |
| 7.40626 | 0.212067 | standard |
| 4.57843 | 1.0 | standard |
| 7.03045 | 0.339577 | standard |
| 7.03876 | 0.344586 | standard |
| 7.08796 | 0.0915454 | standard |
| 7.09616 | 0.180798 | standard |
| 7.10429 | 0.093158 | standard |
| 7.38849 | 0.220709 | standard |
| 7.39716 | 0.373511 | standard |
| 7.40577 | 0.213044 | standard |
| 4.57843 | 1.0 | standard |
| 7.03066 | 0.33986 | standard |
| 7.03857 | 0.344281 | standard |
| 7.08834 | 0.0915472 | standard |
| 7.09618 | 0.181419 | standard |
| 7.1039 | 0.0933983 | standard |
| 7.38895 | 0.220324 | standard |
| 7.39713 | 0.377811 | standard |
| 7.40534 | 0.212521 | standard |
| 4.57843 | 1.0 | standard |
| 7.03156 | 0.343088 | standard |
| 7.03762 | 0.340317 | standard |
| 7.09025 | 0.0923349 | standard |
| 7.09618 | 0.179241 | standard |
| 7.10217 | 0.0923203 | standard |
| 7.3908 | 0.220279 | standard |
| 7.3971 | 0.376726 | standard |
| 7.4034 | 0.216243 | standard |