6-Chloro-1-benzothiopyran-4-one 1,1-dioxide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02679 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Chloro-1-benzothiopyran-4-one 1,1-dioxide | 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 | |
|---|---|---|---|---|---|---|---|
| 15 | 7.965 | 8.404 | 0 | 0 | 0 | 0 | 2.123 |
| 16 | 0 | 8.021 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.999 | -14.0 | 7.53 | 7.53 | 0 |
| 18 | 0 | 0 | 0 | 3.999 | 7.53 | 7.53 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.999 | -14.0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.999 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 8.133 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.99938 | 1.0 | standard |
| 7.95764 | 0.0809891 | standard |
| 7.97054 | 0.123839 | standard |
| 8.01471 | 0.160889 | standard |
| 8.02868 | 0.102666 | standard |
| 8.13302 | 0.190616 | standard |
| 3.99938 | 1.0 | standard |
| 7.9972 | 0.486935 | standard |
| 8.12167 | 0.280876 | standard |
| 3.99938 | 1.0 | standard |
| 7.99656 | 0.455393 | standard |
| 8.12552 | 0.246074 | standard |
| 3.99938 | 1.0 | standard |
| 7.99641 | 0.41734 | standard |
| 8.12955 | 0.222587 | standard |
| 3.99938 | 1.0 | standard |
| 7.99637 | 0.397963 | standard |
| 8.13072 | 0.217192 | standard |
| 3.99938 | 1.0 | standard |
| 7.99657 | 0.377469 | standard |
| 8.13112 | 0.214286 | standard |
| 3.99938 | 1.0 | standard |
| 7.93971 | 0.0539144 | standard |
| 7.98151 | 0.185496 | standard |
| 8.00657 | 0.226359 | standard |
| 8.04831 | 0.0659159 | standard |
| 8.13177 | 0.200448 | standard |
| 3.99938 | 1.0 | standard |
| 7.94905 | 0.0652904 | standard |
| 7.97648 | 0.15104 | standard |
| 8.01017 | 0.191032 | standard |
| 8.03797 | 0.0811523 | standard |
| 8.1323 | 0.194831 | standard |
| 3.99938 | 1.0 | standard |
| 7.95353 | 0.0721821 | standard |
| 7.9738 | 0.13608 | standard |
| 8.01228 | 0.175745 | standard |
| 8.03319 | 0.0903101 | standard |
| 8.13264 | 0.191777 | standard |
| 3.99938 | 1.0 | standard |
| 7.956 | 0.0771299 | standard |
| 7.97168 | 0.128599 | standard |
| 8.01372 | 0.166971 | standard |
| 8.03039 | 0.0979247 | standard |
| 8.13298 | 0.19082 | standard |
| 3.99938 | 1.0 | standard |
| 7.95764 | 0.0809782 | standard |
| 7.9705 | 0.123936 | standard |
| 8.01471 | 0.160817 | standard |
| 8.02868 | 0.102008 | standard |
| 8.13295 | 0.190162 | standard |
| 3.99938 | 1.0 | standard |
| 7.95883 | 0.0826156 | standard |
| 7.96953 | 0.119064 | standard |
| 8.0155 | 0.156503 | standard |
| 8.02745 | 0.106028 | standard |
| 8.13312 | 0.190474 | standard |
| 3.99938 | 1.0 | standard |
| 7.95928 | 0.0837103 | standard |
| 7.96924 | 0.117688 | standard |
| 8.01585 | 0.155052 | standard |
| 8.02701 | 0.107785 | standard |
| 8.13297 | 0.188775 | standard |
| 3.99938 | 1.0 | standard |
| 7.95959 | 0.0846841 | standard |
| 7.96899 | 0.116854 | standard |
| 8.0161 | 0.153278 | standard |
| 8.02656 | 0.109074 | standard |
| 8.13298 | 0.187647 | standard |
| 3.99938 | 1.0 | standard |
| 7.96008 | 0.0876497 | standard |
| 7.9686 | 0.114703 | standard |
| 8.01659 | 0.150334 | standard |
| 8.02587 | 0.111451 | standard |
| 8.13313 | 0.191279 | standard |
| 3.99938 | 1.0 | standard |
| 7.96052 | 0.0867239 | standard |
| 7.96833 | 0.113612 | standard |
| 8.01679 | 0.149368 | standard |
| 8.02563 | 0.112346 | standard |
| 8.13333 | 0.186575 | standard |
| 3.99938 | 1.0 | standard |
| 7.96074 | 0.087096 | standard |
| 7.96827 | 0.114872 | standard |
| 8.01694 | 0.148519 | standard |
| 8.02533 | 0.113002 | standard |
| 8.13312 | 0.190008 | standard |
| 3.99938 | 1.0 | standard |
| 7.96158 | 0.092084 | standard |
| 7.96751 | 0.112432 | standard |
| 8.01783 | 0.144785 | standard |
| 8.02425 | 0.117495 | standard |
| 8.13293 | 0.185783 | standard |
| 8.13332 | 0.185782 | standard |