3-Acetylthiophene
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04805 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 | |
| Note 1 | Coupling a bit off |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Acetylthiophene | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|---|
| 9 | 2.601 | -14.0 | -14.0 | 0 | 0 | 0 |
| 10 | 0 | 2.601 | -14.0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 2.601 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 7.549 | 5.413 | 2.05 |
| 13 | 0 | 0 | 0 | 0 | 7.506 | 2.348 |
| 14 | 0 | 0 | 0 | 0 | 0 | 8.396 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.60115 | 1.0 | standard |
| 7.4994 | 0.0824578 | standard |
| 7.50313 | 0.0898407 | standard |
| 7.50836 | 0.125133 | standard |
| 7.51206 | 0.120568 | standard |
| 7.54375 | 0.123797 | standard |
| 7.54698 | 0.127833 | standard |
| 7.55269 | 0.0909283 | standard |
| 7.55594 | 0.0846284 | standard |
| 8.39304 | 0.117438 | standard |
| 8.39647 | 0.191552 | standard |
| 8.39976 | 0.119021 | standard |
| 2.60115 | 1.0 | standard |
| 7.50176 | 0.361819 | standard |
| 7.55263 | 0.3946 | standard |
| 8.34694 | 0.128599 | standard |
| 8.39797 | 0.19491 | standard |
| 8.44744 | 0.10923 | standard |
| 2.60115 | 1.0 | standard |
| 7.51185 | 0.340123 | standard |
| 7.54376 | 0.364811 | standard |
| 8.36328 | 0.124392 | standard |
| 8.39712 | 0.19515 | standard |
| 8.43038 | 0.11258 | standard |
| 2.60115 | 1.0 | standard |
| 7.44289 | 0.0301991 | standard |
| 7.52241 | 0.315411 | standard |
| 7.53548 | 0.328659 | standard |
| 8.37155 | 0.121564 | standard |
| 8.39682 | 0.194799 | standard |
| 8.42199 | 0.114906 | standard |
| 2.60115 | 1.0 | standard |
| 7.45036 | 0.032518 | standard |
| 7.53038 | 0.327031 | standard |
| 7.60253 | 0.031445 | standard |
| 8.37421 | 0.12036 | standard |
| 8.39679 | 0.194556 | standard |
| 8.41909 | 0.115894 | standard |
| 2.60115 | 1.0 | standard |
| 7.45642 | 0.034868 | standard |
| 7.52842 | 0.335135 | standard |
| 7.59737 | 0.03362 | standard |
| 8.37643 | 0.119785 | standard |
| 8.3967 | 0.194578 | standard |
| 8.41689 | 0.116859 | standard |
| 2.60115 | 1.0 | standard |
| 7.48338 | 0.0546449 | standard |
| 7.49488 | 0.0646597 | standard |
| 7.5103 | 0.160566 | standard |
| 7.52156 | 0.172549 | standard |
| 7.53473 | 0.175882 | standard |
| 7.54446 | 0.166546 | standard |
| 7.56138 | 0.0652872 | standard |
| 7.57135 | 0.0551053 | standard |
| 8.38641 | 0.118099 | standard |
| 8.39651 | 0.192782 | standard |
| 8.40661 | 0.117832 | standard |
| 2.60115 | 1.0 | standard |
| 7.4917 | 0.0666147 | standard |
| 7.49936 | 0.0754142 | standard |
| 7.50964 | 0.142549 | standard |
| 7.51714 | 0.14124 | standard |
| 7.53903 | 0.145413 | standard |
| 7.54535 | 0.147302 | standard |
| 7.55683 | 0.0762417 | standard |
| 7.56328 | 0.068415 | standard |
| 8.3898 | 0.118619 | standard |
| 8.39646 | 0.192556 | standard |
| 8.40313 | 0.118619 | standard |
| 2.60115 | 1.0 | standard |
| 7.4957 | 0.0741022 | standard |
| 7.50138 | 0.0823133 | standard |
| 7.5091 | 0.133956 | standard |
| 7.51469 | 0.130484 | standard |
| 7.54135 | 0.134378 | standard |
| 7.54612 | 0.137706 | standard |
| 7.55468 | 0.083283 | standard |
| 7.55952 | 0.0762062 | standard |
| 8.39141 | 0.118176 | standard |
| 8.39646 | 0.192015 | standard |
| 8.40151 | 0.118175 | standard |
| 2.60115 | 1.0 | standard |
| 7.49794 | 0.0788432 | standard |
| 7.50245 | 0.08671 | standard |
| 7.50868 | 0.128685 | standard |
| 7.51313 | 0.124473 | standard |
| 7.5428 | 0.128727 | standard |
| 7.54655 | 0.132373 | standard |
| 7.5535 | 0.0878445 | standard |
| 7.55729 | 0.0816103 | standard |
| 8.39243 | 0.118692 | standard |
| 8.39641 | 0.191254 | standard |
| 8.40053 | 0.117376 | standard |
| 2.60115 | 1.0 | standard |
| 7.4994 | 0.082457 | standard |
| 7.50313 | 0.0898416 | standard |
| 7.50836 | 0.125144 | standard |
| 7.51206 | 0.12057 | standard |
| 7.54375 | 0.123808 | standard |
| 7.54698 | 0.127836 | standard |
| 7.55269 | 0.0909283 | standard |
| 7.55594 | 0.0846291 | standard |
| 8.39304 | 0.117441 | standard |
| 8.39647 | 0.19156 | standard |
| 8.39976 | 0.119024 | standard |
| 2.60115 | 1.0 | standard |
| 7.50047 | 0.0853029 | standard |
| 7.50362 | 0.0926278 | standard |
| 7.50805 | 0.122331 | standard |
| 7.51128 | 0.117264 | standard |
| 7.54453 | 0.120934 | standard |
| 7.54729 | 0.125101 | standard |
| 7.55219 | 0.0933228 | standard |
| 7.55498 | 0.0872424 | standard |
| 8.39362 | 0.119591 | standard |
| 8.39641 | 0.192349 | standard |
| 8.39933 | 0.117709 | standard |
| 2.60115 | 1.0 | standard |
| 7.50086 | 0.0861412 | standard |
| 7.50382 | 0.0934611 | standard |
| 7.50794 | 0.121102 | standard |
| 7.51099 | 0.115887 | standard |
| 7.54482 | 0.119766 | standard |
| 7.5474 | 0.123946 | standard |
| 7.55199 | 0.0941955 | standard |
| 7.55459 | 0.0882706 | standard |
| 8.3938 | 0.119454 | standard |
| 8.39641 | 0.191708 | standard |
| 8.39915 | 0.117473 | standard |
| 2.60115 | 1.0 | standard |
| 7.50115 | 0.0862644 | standard |
| 7.50402 | 0.0934996 | standard |
| 7.50795 | 0.120769 | standard |
| 7.51069 | 0.115509 | standard |
| 7.54511 | 0.119116 | standard |
| 7.5475 | 0.123356 | standard |
| 7.55179 | 0.0953471 | standard |
| 7.5542 | 0.0892721 | standard |
| 8.39399 | 0.119965 | standard |
| 8.39641 | 0.191474 | standard |
| 8.39896 | 0.117556 | standard |
| 2.60115 | 1.0 | standard |
| 7.50173 | 0.0875545 | standard |
| 7.50432 | 0.0950405 | standard |
| 7.50774 | 0.119339 | standard |
| 7.51021 | 0.113975 | standard |
| 7.5456 | 0.117644 | standard |
| 7.54771 | 0.122035 | standard |
| 7.55149 | 0.0971327 | standard |
| 7.55362 | 0.0912625 | standard |
| 8.39424 | 0.118615 | standard |
| 8.39646 | 0.192541 | standard |
| 8.39868 | 0.118615 | standard |
| 2.60115 | 1.0 | standard |
| 7.50203 | 0.0887361 | standard |
| 7.50442 | 0.096144 | standard |
| 7.50764 | 0.118464 | standard |
| 7.51001 | 0.112884 | standard |
| 7.54579 | 0.116594 | standard |
| 7.54781 | 0.121062 | standard |
| 7.55139 | 0.097527 | standard |
| 7.55343 | 0.0916526 | standard |
| 8.39432 | 0.117802 | standard |
| 8.39646 | 0.191615 | standard |
| 8.3986 | 0.117802 | standard |
| 2.60115 | 1.0 | standard |
| 7.50222 | 0.0889313 | standard |
| 7.50452 | 0.0961675 | standard |
| 7.50764 | 0.118396 | standard |
| 7.50981 | 0.113122 | standard |
| 7.54599 | 0.117408 | standard |
| 7.5478 | 0.121536 | standard |
| 7.55129 | 0.0976173 | standard |
| 7.55323 | 0.0920237 | standard |
| 8.39441 | 0.117492 | standard |
| 8.39647 | 0.191915 | standard |
| 8.39838 | 0.120215 | standard |
| 2.60115 | 1.0 | standard |
| 7.5032 | 0.0920793 | standard |
| 7.50491 | 0.0988518 | standard |
| 7.50733 | 0.115083 | standard |
| 7.50904 | 0.109789 | standard |
| 7.54677 | 0.1151 | standard |
| 7.54811 | 0.119274 | standard |
| 7.5509 | 0.101567 | standard |
| 7.55225 | 0.096744 | standard |
| 8.39487 | 0.118407 | standard |
| 8.39641 | 0.192352 | standard |
| 8.39795 | 0.118412 | standard |