6-Amino-1,3-dihydroisobenzofuran-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01696 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2 | |
| Note 1 | 12?13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Amino-1,3-dihydroisobenzofuran-1-one | 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 | |
|---|---|---|---|---|---|
| 12 | 7.427 | 8.802 | 0 | 0 | 0 |
| 13 | 0 | 7.233 | 1.425 | 0 | 0 |
| 14 | 0 | 0 | 7.228 | 0 | 0 |
| 15 | 0 | 0 | 0 | 5.357 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 5.357 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.35734 | 1.0 | standard |
| 7.22672 | 0.543272 | standard |
| 7.2391 | 0.211589 | standard |
| 7.41998 | 0.244623 | standard |
| 7.43513 | 0.209021 | standard |
| 5.35734 | 1.0 | standard |
| 7.08572 | 0.0755732 | standard |
| 7.24208 | 0.509159 | standard |
| 7.28121 | 0.494784 | standard |
| 7.36325 | 0.497778 | standard |
| 7.58948 | 0.0695801 | standard |
| 5.35734 | 1.0 | standard |
| 7.14371 | 0.106859 | standard |
| 7.23644 | 0.442042 | standard |
| 7.27338 | 0.392565 | standard |
| 7.37676 | 0.409427 | standard |
| 7.5269 | 0.101129 | standard |
| 5.35734 | 1.0 | standard |
| 7.17029 | 0.131012 | standard |
| 7.23412 | 0.413499 | standard |
| 7.26695 | 0.345399 | standard |
| 7.38542 | 0.368265 | standard |
| 7.49806 | 0.125134 | standard |
| 5.35734 | 1.0 | standard |
| 7.17859 | 0.141043 | standard |
| 7.23329 | 0.405359 | standard |
| 7.26441 | 0.330055 | standard |
| 7.38881 | 0.355326 | standard |
| 7.48895 | 0.135034 | standard |
| 5.35734 | 1.0 | standard |
| 7.185 | 0.149794 | standard |
| 7.23269 | 0.398749 | standard |
| 7.26213 | 0.317105 | standard |
| 7.39173 | 0.343615 | standard |
| 7.43039 | 0.0437351 | standard |
| 7.48182 | 0.143474 | standard |
| 5.35734 | 1.0 | standard |
| 7.21155 | 0.207112 | standard |
| 7.22588 | 0.375814 | standard |
| 7.22976 | 0.374124 | standard |
| 7.24978 | 0.259209 | standard |
| 7.40721 | 0.292449 | standard |
| 7.42729 | 0.0421101 | standard |
| 7.45226 | 0.185947 | standard |
| 5.35734 | 1.0 | standard |
| 7.21954 | 0.252884 | standard |
| 7.22618 | 0.390239 | standard |
| 7.24464 | 0.237146 | standard |
| 7.41331 | 0.273252 | standard |
| 7.44339 | 0.201143 | standard |
| 5.35734 | 1.0 | standard |
| 7.22648 | 0.417019 | standard |
| 7.24192 | 0.225242 | standard |
| 7.41658 | 0.262596 | standard |
| 7.43918 | 0.207731 | standard |
| 5.35734 | 1.0 | standard |
| 7.22649 | 0.46729 | standard |
| 7.24021 | 0.216998 | standard |
| 7.41857 | 0.254049 | standard |
| 7.43674 | 0.210392 | standard |
| 5.35734 | 1.0 | standard |
| 7.22672 | 0.543272 | standard |
| 7.2391 | 0.211591 | standard |
| 7.41998 | 0.244625 | standard |
| 7.43513 | 0.209021 | standard |
| 5.35734 | 1.0 | standard |
| 7.22714 | 0.608983 | standard |
| 7.23818 | 0.206138 | standard |
| 7.421 | 0.231168 | standard |
| 7.43399 | 0.20519 | standard |
| 5.35734 | 1.0 | standard |
| 7.22732 | 0.628069 | standard |
| 7.23788 | 0.205971 | standard |
| 7.42144 | 0.22631 | standard |
| 7.43348 | 0.200565 | standard |
| 5.35734 | 1.0 | standard |
| 7.22758 | 0.643185 | standard |
| 7.23757 | 0.203782 | standard |
| 7.42181 | 0.223453 | standard |
| 7.43301 | 0.199674 | standard |
| 5.35734 | 1.0 | standard |
| 7.22783 | 0.664535 | standard |
| 7.23707 | 0.20092 | standard |
| 7.42259 | 0.223546 | standard |
| 7.43222 | 0.202695 | standard |
| 5.35734 | 1.0 | standard |
| 7.22804 | 0.661261 | standard |
| 7.23687 | 0.200346 | standard |
| 7.42284 | 0.228031 | standard |
| 7.43187 | 0.206172 | standard |
| 5.35734 | 1.0 | standard |
| 7.22814 | 0.648369 | standard |
| 7.23667 | 0.200321 | standard |
| 7.42313 | 0.235092 | standard |
| 7.43159 | 0.215667 | standard |
| 5.35734 | 1.0 | standard |
| 7.2283 | 0.485402 | standard |
| 7.23585 | 0.193901 | standard |
| 7.42404 | 0.253648 | standard |
| 7.43064 | 0.235295 | standard |