Benzo[b]furan-3-ylacetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04125 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzo[b]furan-3-ylacetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.323 | 7.19 | 8.179 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.377 | 0 | 8.179 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.621 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.555 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.592 | -14.0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.592 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.648 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.59193 | 1.0 | standard |
| 7.30949 | 0.100257 | standard |
| 7.32185 | 0.205915 | standard |
| 7.33491 | 0.167039 | standard |
| 7.36439 | 0.151757 | standard |
| 7.37757 | 0.215753 | standard |
| 7.38981 | 0.114797 | standard |
| 7.5485 | 0.269946 | standard |
| 7.56196 | 0.233918 | standard |
| 7.61431 | 0.266461 | standard |
| 7.62774 | 0.246273 | standard |
| 7.64805 | 0.50243 | standard |
| 3.59193 | 1.0 | standard |
| 7.21763 | 0.10432 | standard |
| 7.42178 | 0.623927 | standard |
| 7.49059 | 0.54828 | standard |
| 7.54711 | 0.470261 | standard |
| 7.64773 | 0.624967 | standard |
| 3.59193 | 1.0 | standard |
| 7.17974 | 0.0300061 | standard |
| 7.27427 | 0.153017 | standard |
| 7.3069 | 0.128389 | standard |
| 7.34846 | 0.184221 | standard |
| 7.40031 | 0.436169 | standard |
| 7.45151 | 0.217462 | standard |
| 7.50566 | 0.367739 | standard |
| 7.56663 | 0.319424 | standard |
| 7.64781 | 0.629096 | standard |
| 3.59193 | 1.0 | standard |
| 7.21426 | 0.0327474 | standard |
| 7.29468 | 0.191432 | standard |
| 7.34587 | 0.186237 | standard |
| 7.38533 | 0.379228 | standard |
| 7.46823 | 0.159526 | standard |
| 7.51671 | 0.27039 | standard |
| 7.57717 | 0.297856 | standard |
| 7.64779 | 0.581299 | standard |
| 3.59193 | 1.0 | standard |
| 7.2259 | 0.0345 | standard |
| 7.30131 | 0.196592 | standard |
| 7.34448 | 0.19874 | standard |
| 7.3824 | 0.35341 | standard |
| 7.45728 | 0.118037 | standard |
| 7.47588 | 0.102864 | standard |
| 7.52001 | 0.251237 | standard |
| 7.58261 | 0.274985 | standard |
| 7.64812 | 0.577203 | standard |
| 3.59193 | 1.0 | standard |
| 7.23539 | 0.0364745 | standard |
| 7.30622 | 0.189935 | standard |
| 7.34331 | 0.217646 | standard |
| 7.38067 | 0.314866 | standard |
| 7.45023 | 0.110318 | standard |
| 7.48483 | 0.0759764 | standard |
| 7.52292 | 0.241326 | standard |
| 7.5878 | 0.280125 | standard |
| 7.64821 | 0.58091 | standard |
| 3.59193 | 1.0 | standard |
| 7.27948 | 0.060195 | standard |
| 7.31475 | 0.179721 | standard |
| 7.34809 | 0.300125 | standard |
| 7.3814 | 0.226367 | standard |
| 7.41647 | 0.0938772 | standard |
| 7.47577 | 0.008024 | standard |
| 7.50724 | 0.0228143 | standard |
| 7.53778 | 0.243113 | standard |
| 7.57677 | 0.17405 | standard |
| 7.60281 | 0.242865 | standard |
| 7.64766 | 0.582022 | standard |
| 3.59193 | 1.0 | standard |
| 7.29483 | 0.0771867 | standard |
| 7.31894 | 0.20286 | standard |
| 7.34445 | 0.209281 | standard |
| 7.35363 | 0.187653 | standard |
| 7.3793 | 0.224347 | standard |
| 7.40323 | 0.103198 | standard |
| 7.50958 | 0.00751503 | standard |
| 7.54302 | 0.268948 | standard |
| 7.56902 | 0.204793 | standard |
| 7.60846 | 0.26383 | standard |
| 7.63461 | 0.246477 | standard |
| 7.64803 | 0.515628 | standard |
| 3.59193 | 1.0 | standard |
| 7.30227 | 0.0876403 | standard |
| 7.3206 | 0.207789 | standard |
| 7.33996 | 0.186354 | standard |
| 7.35886 | 0.165004 | standard |
| 7.37837 | 0.221564 | standard |
| 7.39649 | 0.108978 | standard |
| 7.54564 | 0.273523 | standard |
| 7.56548 | 0.22069 | standard |
| 7.61128 | 0.268993 | standard |
| 7.63111 | 0.245717 | standard |
| 7.64805 | 0.506656 | standard |
| 3.59193 | 1.0 | standard |
| 7.30667 | 0.0951635 | standard |
| 7.32143 | 0.208283 | standard |
| 7.33699 | 0.174757 | standard |
| 7.36211 | 0.156756 | standard |
| 7.37786 | 0.219239 | standard |
| 7.39248 | 0.112037 | standard |
| 7.54733 | 0.272863 | standard |
| 7.56337 | 0.229237 | standard |
| 7.61309 | 0.268311 | standard |
| 7.62911 | 0.244628 | standard |
| 7.64805 | 0.503755 | standard |
| 3.59193 | 1.0 | standard |
| 7.30949 | 0.100257 | standard |
| 7.32185 | 0.205916 | standard |
| 7.33491 | 0.16704 | standard |
| 7.36439 | 0.151758 | standard |
| 7.37757 | 0.215754 | standard |
| 7.38981 | 0.114797 | standard |
| 7.5485 | 0.269946 | standard |
| 7.56196 | 0.233918 | standard |
| 7.61431 | 0.266461 | standard |
| 7.62774 | 0.246273 | standard |
| 7.64805 | 0.502431 | standard |
| 3.59193 | 1.0 | standard |
| 7.31147 | 0.103916 | standard |
| 7.32217 | 0.208632 | standard |
| 7.33333 | 0.160879 | standard |
| 7.36607 | 0.147742 | standard |
| 7.37733 | 0.214816 | standard |
| 7.38793 | 0.116466 | standard |
| 7.54941 | 0.268895 | standard |
| 7.56091 | 0.237191 | standard |
| 7.61517 | 0.264671 | standard |
| 7.62675 | 0.246271 | standard |
| 7.64805 | 0.50171 | standard |
| 3.59193 | 1.0 | standard |
| 7.31231 | 0.105599 | standard |
| 7.32225 | 0.20475 | standard |
| 7.33268 | 0.159097 | standard |
| 7.36677 | 0.146174 | standard |
| 7.37729 | 0.213083 | standard |
| 7.38713 | 0.117224 | standard |
| 7.54971 | 0.26784 | standard |
| 7.56052 | 0.238185 | standard |
| 7.61557 | 0.263805 | standard |
| 7.62638 | 0.246924 | standard |
| 7.64805 | 0.501469 | standard |
| 3.59193 | 1.0 | standard |
| 7.31301 | 0.10697 | standard |
| 7.32234 | 0.206007 | standard |
| 7.33209 | 0.157064 | standard |
| 7.36741 | 0.145503 | standard |
| 7.37725 | 0.211265 | standard |
| 7.38649 | 0.118033 | standard |
| 7.55001 | 0.266884 | standard |
| 7.56022 | 0.239031 | standard |
| 7.61587 | 0.263038 | standard |
| 7.62601 | 0.247175 | standard |
| 7.64805 | 0.501273 | standard |
| 3.59193 | 1.0 | standard |
| 7.31415 | 0.109072 | standard |
| 7.32246 | 0.207579 | standard |
| 7.3312 | 0.153611 | standard |
| 7.3684 | 0.143403 | standard |
| 7.37717 | 0.20884 | standard |
| 7.3854 | 0.119149 | standard |
| 7.55058 | 0.265493 | standard |
| 7.55963 | 0.240545 | standard |
| 7.61641 | 0.262268 | standard |
| 7.62544 | 0.247876 | standard |
| 7.64805 | 0.500988 | standard |
| 3.59193 | 1.0 | standard |
| 7.31464 | 0.110015 | standard |
| 7.32255 | 0.207457 | standard |
| 7.33075 | 0.152612 | standard |
| 7.3688 | 0.142517 | standard |
| 7.37713 | 0.208387 | standard |
| 7.38491 | 0.119663 | standard |
| 7.5508 | 0.264698 | standard |
| 7.55935 | 0.241314 | standard |
| 7.61664 | 0.261345 | standard |
| 7.62519 | 0.247527 | standard |
| 7.64805 | 0.50088 | standard |
| 3.59193 | 1.0 | standard |
| 7.31509 | 0.112765 | standard |
| 7.32258 | 0.207924 | standard |
| 7.3304 | 0.149164 | standard |
| 7.36919 | 0.141681 | standard |
| 7.37707 | 0.210762 | standard |
| 7.38451 | 0.120053 | standard |
| 7.551 | 0.264099 | standard |
| 7.55913 | 0.241734 | standard |
| 7.61683 | 0.257384 | standard |
| 7.62499 | 0.250899 | standard |
| 7.64805 | 0.500839 | standard |
| 3.59193 | 1.0 | standard |
| 7.31697 | 0.11644 | standard |
| 7.32278 | 0.211304 | standard |
| 7.32877 | 0.14469 | standard |
| 7.37088 | 0.138348 | standard |
| 7.37697 | 0.204264 | standard |
| 7.38267 | 0.1216 | standard |
| 7.55189 | 0.261118 | standard |
| 7.55819 | 0.244918 | standard |
| 7.61775 | 0.255673 | standard |
| 7.62405 | 0.251743 | standard |
| 7.64805 | 0.500485 | standard |