Benzo[b]thien-7-ylmethanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03955 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2 | |
| Note 1 | 17,18 very weak signals (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzo[b]thien-7-ylmethanol | 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 | 7.47 | 7.605 | 8.328 | 0 | 0 | 0 | 0 |
| 13 | 0 | 7.409 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.907 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.517 | 5.554 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.657 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 4.932 | -14.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 4.932 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.93193 | 1.0 | standard |
| 7.40242 | 0.202916 | standard |
| 7.41506 | 0.304674 | standard |
| 7.45693 | 0.154957 | standard |
| 7.47036 | 0.228349 | standard |
| 7.4833 | 0.111602 | standard |
| 7.51178 | 0.24304 | standard |
| 7.52109 | 0.274323 | standard |
| 7.65282 | 0.273718 | standard |
| 7.66213 | 0.242086 | standard |
| 7.90068 | 0.259979 | standard |
| 7.91441 | 0.245254 | standard |
| 4.93193 | 1.0 | standard |
| 7.37576 | 0.386635 | standard |
| 7.45929 | 0.405193 | standard |
| 7.50689 | 0.468418 | standard |
| 7.5576 | 0.599647 | standard |
| 7.61478 | 0.537995 | standard |
| 7.71857 | 0.171264 | standard |
| 7.74957 | 0.15941 | standard |
| 7.82317 | 0.220763 | standard |
| 7.92181 | 0.149519 | standard |
| 8.04098 | 0.0836773 | standard |
| 8.1419 | 0.021874 | standard |
| 4.93193 | 1.0 | standard |
| 7.3255 | 0.06188 | standard |
| 7.39902 | 0.461925 | standard |
| 7.4483 | 0.406737 | standard |
| 7.49274 | 0.358422 | standard |
| 7.54877 | 0.449008 | standard |
| 7.62391 | 0.468938 | standard |
| 7.7173 | 0.142855 | standard |
| 7.76861 | 0.0793344 | standard |
| 7.84793 | 0.187758 | standard |
| 7.89613 | 0.141227 | standard |
| 7.94019 | 0.117217 | standard |
| 7.98882 | 0.103289 | standard |
| 8.06607 | 0.0218432 | standard |
| 4.93193 | 1.0 | standard |
| 7.34655 | 0.0628121 | standard |
| 7.41045 | 0.490191 | standard |
| 7.43778 | 0.329248 | standard |
| 7.48417 | 0.36186 | standard |
| 7.54318 | 0.398099 | standard |
| 7.57823 | 0.131936 | standard |
| 7.63065 | 0.381957 | standard |
| 7.69993 | 0.158734 | standard |
| 7.79592 | 0.049611 | standard |
| 7.86146 | 0.178304 | standard |
| 7.88945 | 0.149129 | standard |
| 7.93747 | 0.119831 | standard |
| 7.96551 | 0.115655 | standard |
| 8.03056 | 0.0198001 | standard |
| 4.93193 | 1.0 | standard |
| 7.35385 | 0.0640321 | standard |
| 7.41415 | 0.499145 | standard |
| 7.43449 | 0.331886 | standard |
| 7.48244 | 0.403614 | standard |
| 7.54096 | 0.384986 | standard |
| 7.63287 | 0.366748 | standard |
| 7.69452 | 0.166775 | standard |
| 7.8046 | 0.0417612 | standard |
| 7.86636 | 0.178202 | standard |
| 7.88795 | 0.154997 | standard |
| 7.93644 | 0.123902 | standard |
| 7.95815 | 0.121182 | standard |
| 8.01946 | 0.0184652 | standard |
| 4.93193 | 1.0 | standard |
| 7.35973 | 0.0666741 | standard |
| 7.41706 | 0.506544 | standard |
| 7.48289 | 0.417285 | standard |
| 7.53916 | 0.377501 | standard |
| 7.63487 | 0.355349 | standard |
| 7.69028 | 0.17397 | standard |
| 7.81146 | 0.0356596 | standard |
| 7.87028 | 0.18025 | standard |
| 7.88704 | 0.161724 | standard |
| 7.93539 | 0.129439 | standard |
| 7.95225 | 0.127999 | standard |
| 8.01093 | 0.0169942 | standard |
| 4.93193 | 1.0 | standard |
| 7.38532 | 0.108579 | standard |
| 7.42232 | 0.367291 | standard |
| 7.43622 | 0.250613 | standard |
| 7.47477 | 0.240982 | standard |
| 7.50148 | 0.235441 | standard |
| 7.51218 | 0.146032 | standard |
| 7.52907 | 0.315823 | standard |
| 7.6448 | 0.306322 | standard |
| 7.67251 | 0.212292 | standard |
| 7.83737 | 0.00872112 | standard |
| 7.88933 | 0.241197 | standard |
| 7.92748 | 0.201585 | standard |
| 7.97928 | 0.00588725 | standard |
| 4.93193 | 1.0 | standard |
| 7.39415 | 0.151141 | standard |
| 7.41935 | 0.346578 | standard |
| 7.44591 | 0.187706 | standard |
| 7.4722 | 0.236373 | standard |
| 7.49815 | 0.12828 | standard |
| 7.50667 | 0.241117 | standard |
| 7.52524 | 0.292646 | standard |
| 7.64866 | 0.289976 | standard |
| 7.66717 | 0.226939 | standard |
| 7.89453 | 0.258107 | standard |
| 7.92121 | 0.229402 | standard |
| 4.93193 | 1.0 | standard |
| 7.39843 | 0.176232 | standard |
| 7.41738 | 0.327667 | standard |
| 7.45117 | 0.170153 | standard |
| 7.47115 | 0.233744 | standard |
| 7.49055 | 0.10836 | standard |
| 7.5093 | 0.237897 | standard |
| 7.52316 | 0.283083 | standard |
| 7.65074 | 0.281692 | standard |
| 7.6646 | 0.234707 | standard |
| 7.89756 | 0.261397 | standard |
| 7.91783 | 0.237876 | standard |
| 4.93193 | 1.0 | standard |
| 7.40084 | 0.192099 | standard |
| 7.41605 | 0.315068 | standard |
| 7.45464 | 0.160868 | standard |
| 7.47065 | 0.23108 | standard |
| 7.48617 | 0.109493 | standard |
| 7.51079 | 0.24073 | standard |
| 7.52188 | 0.277861 | standard |
| 7.65203 | 0.276985 | standard |
| 7.66312 | 0.239169 | standard |
| 7.89939 | 0.261533 | standard |
| 7.9158 | 0.242452 | standard |
| 4.93193 | 1.0 | standard |
| 7.40242 | 0.202915 | standard |
| 7.41506 | 0.304675 | standard |
| 7.45693 | 0.154958 | standard |
| 7.47036 | 0.22835 | standard |
| 7.4833 | 0.111602 | standard |
| 7.51178 | 0.24304 | standard |
| 7.52109 | 0.274324 | standard |
| 7.65282 | 0.273718 | standard |
| 7.66213 | 0.242086 | standard |
| 7.90068 | 0.259979 | standard |
| 7.91441 | 0.245254 | standard |
| 4.93193 | 1.0 | standard |
| 7.40351 | 0.210196 | standard |
| 7.41432 | 0.29834 | standard |
| 7.45871 | 0.152791 | standard |
| 7.47017 | 0.22585 | standard |
| 7.48131 | 0.11193 | standard |
| 7.51247 | 0.245065 | standard |
| 7.52039 | 0.272019 | standard |
| 7.65342 | 0.271572 | standard |
| 7.66133 | 0.244414 | standard |
| 7.90162 | 0.256481 | standard |
| 7.91342 | 0.249855 | standard |
| 4.93193 | 1.0 | standard |
| 7.40391 | 0.213003 | standard |
| 7.41402 | 0.295321 | standard |
| 7.4594 | 0.151074 | standard |
| 7.47009 | 0.227528 | standard |
| 7.48052 | 0.112852 | standard |
| 7.51277 | 0.245773 | standard |
| 7.52019 | 0.270984 | standard |
| 7.65371 | 0.270594 | standard |
| 7.66114 | 0.245222 | standard |
| 7.90202 | 0.256244 | standard |
| 7.91303 | 0.250053 | standard |
| 4.93193 | 1.0 | standard |
| 7.40431 | 0.215494 | standard |
| 7.41377 | 0.293154 | standard |
| 7.46 | 0.149583 | standard |
| 7.47002 | 0.229791 | standard |
| 7.47983 | 0.113683 | standard |
| 7.51307 | 0.246538 | standard |
| 7.52 | 0.270202 | standard |
| 7.65391 | 0.269859 | standard |
| 7.66084 | 0.246065 | standard |
| 7.90232 | 0.255992 | standard |
| 7.91268 | 0.250577 | standard |
| 4.93193 | 1.0 | standard |
| 7.4049 | 0.219603 | standard |
| 7.41333 | 0.288256 | standard |
| 7.46099 | 0.147143 | standard |
| 7.46992 | 0.224968 | standard |
| 7.47864 | 0.115167 | standard |
| 7.51346 | 0.247774 | standard |
| 7.5196 | 0.268849 | standard |
| 7.65431 | 0.268576 | standard |
| 7.66044 | 0.247413 | standard |
| 7.90286 | 0.256091 | standard |
| 7.91208 | 0.250912 | standard |
| 4.93193 | 1.0 | standard |
| 7.40515 | 0.221882 | standard |
| 7.41313 | 0.286366 | standard |
| 7.46149 | 0.147463 | standard |
| 7.46992 | 0.221214 | standard |
| 7.47814 | 0.115837 | standard |
| 7.51356 | 0.248201 | standard |
| 7.5194 | 0.268188 | standard |
| 7.6545 | 0.268195 | standard |
| 7.66025 | 0.248155 | standard |
| 7.90311 | 0.25418 | standard |
| 7.91184 | 0.25179 | standard |
| 4.93193 | 1.0 | standard |
| 7.40535 | 0.223419 | standard |
| 7.41298 | 0.285406 | standard |
| 7.46188 | 0.146535 | standard |
| 7.46984 | 0.22618 | standard |
| 7.47774 | 0.115237 | standard |
| 7.51376 | 0.248666 | standard |
| 7.5193 | 0.267666 | standard |
| 7.6546 | 0.267444 | standard |
| 7.66015 | 0.248381 | standard |
| 7.90336 | 0.253643 | standard |
| 7.91159 | 0.253642 | standard |
| 4.93193 | 1.0 | standard |
| 7.40634 | 0.230504 | standard |
| 7.41219 | 0.278222 | standard |
| 7.46357 | 0.142255 | standard |
| 7.46977 | 0.221014 | standard |
| 7.47586 | 0.118198 | standard |
| 7.51445 | 0.250739 | standard |
| 7.51871 | 0.265389 | standard |
| 7.6552 | 0.265256 | standard |
| 7.65945 | 0.250578 | standard |
| 7.90425 | 0.253571 | standard |
| 7.91065 | 0.2525 | standard |