4-(2-Thienylmethyl)-1lambda~6~,4-thiazinane-1,1-dione
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01830 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H13NO2S2/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2 | |
| Note 1 | 17,18,19,20?22,23,24,25 | |
| Note 2 | 16?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(2-Thienylmethyl)-1lambda~6~,4-thiazinane-1,1-dione | 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 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 7.067 | 4.965 | 0 | 0 | 0 | 0 | 4.622 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.447 | 0 | 0 | 0 | 0 | 1.617 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.276 | 10.81 | 0 | 0 | 0 | 7.944 | 3.102 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 3.276 | 0 | 0 | 0 | 3.102 | 7.944 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.276 | 10.81 | 0 | 0 | 0 | 7.944 | 3.102 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.276 | 0 | 0 | 0 | 3.102 | 7.944 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.095 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.107 | 15.3 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.107 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.107 | 15.3 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.107 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.988 | -14.0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.988 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.09804 | 0.27749 | standard |
| 3.1064 | 0.414418 | standard |
| 3.1151 | 0.318541 | standard |
| 3.26743 | 0.31802 | standard |
| 3.27618 | 0.413218 | standard |
| 3.28459 | 0.276899 | standard |
| 3.98808 | 1.0 | standard |
| 7.05843 | 0.106803 | standard |
| 7.06631 | 0.250967 | standard |
| 7.07424 | 0.178654 | standard |
| 7.0903 | 0.211152 | standard |
| 7.09262 | 0.221175 | standard |
| 7.09773 | 0.142811 | standard |
| 7.10023 | 0.126507 | standard |
| 7.44182 | 0.170195 | standard |
| 7.44415 | 0.176978 | standard |
| 7.44985 | 0.173881 | standard |
| 7.45218 | 0.166906 | standard |
| 3.19133 | 1.0 | standard |
| 3.98807 | 0.874829 | standard |
| 7.03662 | 0.321176 | standard |
| 7.11617 | 0.55584 | standard |
| 7.37625 | 0.189767 | standard |
| 7.45756 | 0.192329 | standard |
| 7.5386 | 0.0910573 | standard |
| 3.19136 | 0.800018 | standard |
| 3.98808 | 1.0 | standard |
| 6.96912 | 0.042807 | standard |
| 7.05634 | 0.351933 | standard |
| 7.10554 | 0.608459 | standard |
| 7.39756 | 0.192203 | standard |
| 7.45062 | 0.205287 | standard |
| 7.50574 | 0.117847 | standard |
| 3.15894 | 0.569972 | standard |
| 3.22365 | 0.570187 | standard |
| 3.98808 | 1.0 | standard |
| 6.99422 | 0.047328 | standard |
| 7.06725 | 0.33286 | standard |
| 7.09979 | 0.590078 | standard |
| 7.40909 | 0.181448 | standard |
| 7.44461 | 0.18824 | standard |
| 7.49001 | 0.125906 | standard |
| 3.15359 | 0.519001 | standard |
| 3.22894 | 0.518924 | standard |
| 3.98808 | 1.0 | standard |
| 7.00266 | 0.049742 | standard |
| 7.05507 | 0.287162 | standard |
| 7.07059 | 0.328148 | standard |
| 7.0978 | 0.582146 | standard |
| 7.41306 | 0.178224 | standard |
| 7.44297 | 0.183093 | standard |
| 7.45419 | 0.176039 | standard |
| 7.48492 | 0.128881 | standard |
| 3.1012 | 0.384197 | standard |
| 3.14963 | 0.484233 | standard |
| 3.233 | 0.483995 | standard |
| 3.28152 | 0.384263 | standard |
| 3.98808 | 1.0 | standard |
| 7.00938 | 0.051998 | standard |
| 7.05601 | 0.275738 | standard |
| 7.07315 | 0.324895 | standard |
| 7.09616 | 0.57267 | standard |
| 7.41634 | 0.17583 | standard |
| 7.44209 | 0.179888 | standard |
| 7.45471 | 0.17168 | standard |
| 7.4809 | 0.131441 | standard |
| 3.07955 | 0.233693 | standard |
| 3.10376 | 0.399833 | standard |
| 3.1305 | 0.370918 | standard |
| 3.25212 | 0.37098 | standard |
| 3.27884 | 0.400121 | standard |
| 3.30307 | 0.233573 | standard |
| 3.98808 | 1.0 | standard |
| 7.03961 | 0.0714748 | standard |
| 7.06251 | 0.244934 | standard |
| 7.08442 | 0.462989 | standard |
| 7.43139 | 0.168366 | standard |
| 7.44099 | 0.173506 | standard |
| 7.45372 | 0.164703 | standard |
| 7.46333 | 0.148547 | standard |
| 3.08898 | 0.25601 | standard |
| 3.10535 | 0.408355 | standard |
| 3.12305 | 0.342533 | standard |
| 3.19131 | 0.021547 | standard |
| 3.25958 | 0.34276 | standard |
| 3.27724 | 0.408611 | standard |
| 3.29366 | 0.255757 | standard |
| 3.98808 | 1.0 | standard |
| 7.04929 | 0.0850475 | standard |
| 7.06467 | 0.246867 | standard |
| 7.08075 | 0.279261 | standard |
| 7.08585 | 0.28315 | standard |
| 7.09176 | 0.269522 | standard |
| 7.10106 | 0.124269 | standard |
| 7.10667 | 0.0899546 | standard |
| 7.4366 | 0.16926 | standard |
| 7.44211 | 0.17707 | standard |
| 7.45216 | 0.167746 | standard |
| 7.45768 | 0.157129 | standard |
| 3.09356 | 0.266645 | standard |
| 3.10595 | 0.412352 | standard |
| 3.11911 | 0.33078 | standard |
| 3.26341 | 0.330302 | standard |
| 3.27664 | 0.412156 | standard |
| 3.28907 | 0.266197 | standard |
| 3.98808 | 1.0 | standard |
| 7.0539 | 0.0942028 | standard |
| 7.0656 | 0.249146 | standard |
| 7.07745 | 0.211732 | standard |
| 7.08828 | 0.232841 | standard |
| 7.09206 | 0.243627 | standard |
| 7.09942 | 0.131328 | standard |
| 7.10338 | 0.106948 | standard |
| 7.43911 | 0.169689 | standard |
| 7.44303 | 0.177934 | standard |
| 7.45107 | 0.170177 | standard |
| 7.45487 | 0.161386 | standard |
| 3.09625 | 0.272491 | standard |
| 3.10627 | 0.413049 | standard |
| 3.11675 | 0.324006 | standard |
| 3.26583 | 0.323465 | standard |
| 3.27636 | 0.412916 | standard |
| 3.28637 | 0.272501 | standard |
| 3.98808 | 1.0 | standard |
| 7.05666 | 0.102231 | standard |
| 7.066 | 0.250863 | standard |
| 7.07563 | 0.189143 | standard |
| 7.08943 | 0.217057 | standard |
| 7.09241 | 0.228238 | standard |
| 7.0984 | 0.137908 | standard |
| 7.10144 | 0.118744 | standard |
| 7.44077 | 0.169885 | standard |
| 7.44363 | 0.17692 | standard |
| 7.45037 | 0.173258 | standard |
| 7.45323 | 0.165963 | standard |
| 3.09804 | 0.277511 | standard |
| 3.1064 | 0.414438 | standard |
| 3.1151 | 0.318546 | standard |
| 3.26742 | 0.318296 | standard |
| 3.27618 | 0.413043 | standard |
| 3.28459 | 0.276743 | standard |
| 3.98808 | 1.0 | standard |
| 7.05843 | 0.106803 | standard |
| 7.06631 | 0.250967 | standard |
| 7.07424 | 0.178655 | standard |
| 7.0903 | 0.211155 | standard |
| 7.09262 | 0.221177 | standard |
| 7.09773 | 0.142812 | standard |
| 7.10023 | 0.126507 | standard |
| 7.44182 | 0.170196 | standard |
| 7.44415 | 0.176979 | standard |
| 7.44985 | 0.173882 | standard |
| 7.45218 | 0.166907 | standard |
| 3.09924 | 0.279558 | standard |
| 3.10651 | 0.414099 | standard |
| 3.11392 | 0.31515 | standard |
| 3.26859 | 0.313877 | standard |
| 3.27612 | 0.414123 | standard |
| 3.28327 | 0.281312 | standard |
| 3.98808 | 1.0 | standard |
| 7.05971 | 0.1114 | standard |
| 7.06648 | 0.25269 | standard |
| 7.07335 | 0.170204 | standard |
| 7.09086 | 0.204844 | standard |
| 7.09285 | 0.213907 | standard |
| 7.09736 | 0.14713 | standard |
| 7.09937 | 0.133652 | standard |
| 7.44247 | 0.168328 | standard |
| 7.44447 | 0.174814 | standard |
| 7.44943 | 0.174817 | standard |
| 7.45143 | 0.168328 | standard |
| 3.09979 | 0.28151 | standard |
| 3.10654 | 0.414783 | standard |
| 3.1135 | 0.312842 | standard |
| 3.26911 | 0.312754 | standard |
| 3.27609 | 0.414847 | standard |
| 3.28282 | 0.281625 | standard |
| 3.98808 | 1.0 | standard |
| 7.06021 | 0.112887 | standard |
| 7.06651 | 0.249631 | standard |
| 7.07295 | 0.167609 | standard |
| 7.09115 | 0.2039 | standard |
| 7.09295 | 0.212624 | standard |
| 7.09716 | 0.149784 | standard |
| 7.09899 | 0.137055 | standard |
| 7.44274 | 0.166665 | standard |
| 7.44469 | 0.173392 | standard |
| 7.44933 | 0.175679 | standard |
| 7.45114 | 0.169425 | standard |
| 3.10019 | 0.282927 | standard |
| 3.10653 | 0.415545 | standard |
| 3.11308 | 0.310005 | standard |
| 3.2695 | 0.310539 | standard |
| 3.27605 | 0.413242 | standard |
| 3.28238 | 0.282853 | standard |
| 3.98808 | 1.0 | standard |
| 7.0607 | 0.114345 | standard |
| 7.06658 | 0.252125 | standard |
| 7.07256 | 0.16562 | standard |
| 7.09133 | 0.200487 | standard |
| 7.09307 | 0.209415 | standard |
| 7.09695 | 0.150983 | standard |
| 7.09872 | 0.138217 | standard |
| 7.44304 | 0.168358 | standard |
| 7.44479 | 0.174922 | standard |
| 7.44912 | 0.174924 | standard |
| 7.45086 | 0.168358 | standard |
| 3.10092 | 0.283814 | standard |
| 3.10661 | 0.413625 | standard |
| 3.11237 | 0.30891 | standard |
| 3.27025 | 0.309305 | standard |
| 3.27601 | 0.415972 | standard |
| 3.2816 | 0.285317 | standard |
| 3.98808 | 1.0 | standard |
| 7.06139 | 0.116474 | standard |
| 7.06664 | 0.254161 | standard |
| 7.07196 | 0.162041 | standard |
| 7.09172 | 0.199783 | standard |
| 7.09317 | 0.207971 | standard |
| 7.09665 | 0.15292 | standard |
| 7.09826 | 0.140637 | standard |
| 7.44353 | 0.17064 | standard |
| 7.44498 | 0.176739 | standard |
| 7.44892 | 0.176741 | standard |
| 7.45037 | 0.17064 | standard |
| 3.1013 | 0.285806 | standard |
| 3.1066 | 0.415153 | standard |
| 3.1121 | 0.307509 | standard |
| 3.27054 | 0.308805 | standard |
| 3.27597 | 0.414084 | standard |
| 3.28133 | 0.28508 | standard |
| 3.98808 | 1.0 | standard |
| 7.06169 | 0.117351 | standard |
| 7.06668 | 0.250232 | standard |
| 7.07176 | 0.16044 | standard |
| 7.09178 | 0.194274 | standard |
| 7.09329 | 0.203072 | standard |
| 7.09654 | 0.154093 | standard |
| 7.09808 | 0.142064 | standard |
| 7.44372 | 0.170862 | standard |
| 7.44509 | 0.176967 | standard |
| 7.44882 | 0.176968 | standard |
| 7.45018 | 0.170862 | standard |
| 3.10156 | 0.285514 | standard |
| 3.10666 | 0.415545 | standard |
| 3.11181 | 0.30824 | standard |
| 3.27076 | 0.307393 | standard |
| 3.27597 | 0.415166 | standard |
| 3.28105 | 0.285742 | standard |
| 3.98808 | 1.0 | standard |
| 7.06198 | 0.118192 | standard |
| 7.06675 | 0.253634 | standard |
| 7.07147 | 0.159571 | standard |
| 7.09201 | 0.19787 | standard |
| 7.09328 | 0.205613 | standard |
| 7.09645 | 0.155035 | standard |
| 7.09789 | 0.143588 | standard |
| 7.44379 | 0.167504 | standard |
| 7.44521 | 0.174106 | standard |
| 7.44869 | 0.174107 | standard |
| 7.45012 | 0.167504 | standard |
| 3.10281 | 0.290734 | standard |
| 3.10668 | 0.414362 | standard |
| 3.11064 | 0.304815 | standard |
| 3.27192 | 0.302984 | standard |
| 3.27595 | 0.413618 | standard |
| 3.27981 | 0.290841 | standard |
| 3.98808 | 1.0 | standard |
| 7.06317 | 0.122298 | standard |
| 7.06681 | 0.255458 | standard |
| 7.07048 | 0.153801 | standard |
| 7.09254 | 0.188083 | standard |
| 7.09362 | 0.196041 | standard |
| 7.09604 | 0.159823 | standard |
| 7.09714 | 0.149654 | standard |
| 7.44455 | 0.168099 | standard |
| 7.44563 | 0.174794 | standard |
| 7.44827 | 0.174795 | standard |
| 7.44935 | 0.168099 | standard |