2-Hydroxy-2-phenylacetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.31361 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 | |
| Note 1 | 17 missing (saturated?) | |
| Note 2 | arom coupling close | |
| Note 3 | higher field |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Hydroxy-2-phenylacetic acid | 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 | |
|---|---|---|---|---|---|---|
| 12 | 7.375 | 8.015 | 8.015 | 0 | 0 | 0 |
| 13 | 0 | 7.415 | 1.5 | 6.33 | 0 | 0 |
| 14 | 0 | 0 | 7.415 | 0 | 6.33 | 0 |
| 15 | 0 | 0 | 0 | 7.418 | 1.5 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.418 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 4.735 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.73495 | 0.681098 | standard |
| 7.35477 | 0.0174183 | standard |
| 7.35993 | 0.045668 | standard |
| 7.36614 | 0.0832546 | standard |
| 7.37306 | 0.14432 | standard |
| 7.38029 | 0.163883 | standard |
| 7.38621 | 0.146655 | standard |
| 7.39162 | 0.0874742 | standard |
| 7.40237 | 0.139649 | standard |
| 7.40489 | 0.136278 | standard |
| 7.41319 | 0.943412 | standard |
| 7.4204 | 1.00006 | standard |
| 4.73495 | 0.214247 | standard |
| 7.40794 | 1.0 | standard |
| 4.73495 | 0.228581 | standard |
| 7.40787 | 1.00001 | standard |
| 4.73495 | 0.246317 | standard |
| 7.4081 | 1.0 | standard |
| 4.73495 | 0.2561 | standard |
| 7.4083 | 1.0 | standard |
| 4.73495 | 0.266723 | standard |
| 7.4085 | 1.0 | standard |
| 4.73495 | 0.385115 | standard |
| 7.32671 | 0.015088 | standard |
| 7.35768 | 0.0439676 | standard |
| 7.41043 | 1.00001 | standard |
| 4.73495 | 0.482843 | standard |
| 7.34864 | 0.0305186 | standard |
| 7.36619 | 0.0795652 | standard |
| 7.39275 | 0.244546 | standard |
| 7.41212 | 1.00002 | standard |
| 4.73495 | 0.563676 | standard |
| 7.35144 | 0.0317914 | standard |
| 7.35841 | 0.0479516 | standard |
| 7.37021 | 0.11241 | standard |
| 7.38244 | 0.151792 | standard |
| 7.39012 | 0.183143 | standard |
| 7.39693 | 0.195908 | standard |
| 7.41278 | 1.0 | standard |
| 7.42092 | 0.637896 | standard |
| 4.73495 | 0.644328 | standard |
| 7.35653 | 0.0400504 | standard |
| 7.36357 | 0.0677503 | standard |
| 7.37211 | 0.136206 | standard |
| 7.3813 | 0.163517 | standard |
| 7.38784 | 0.162215 | standard |
| 7.39494 | 0.119662 | standard |
| 7.40037 | 0.151087 | standard |
| 7.40345 | 0.149139 | standard |
| 7.41316 | 1.00001 | standard |
| 7.42095 | 0.832414 | standard |
| 4.73495 | 0.681097 | standard |
| 7.35477 | 0.0174193 | standard |
| 7.35993 | 0.045668 | standard |
| 7.36613 | 0.0832557 | standard |
| 7.37306 | 0.14432 | standard |
| 7.38029 | 0.163885 | standard |
| 7.38621 | 0.146657 | standard |
| 7.39162 | 0.0874762 | standard |
| 7.40237 | 0.139651 | standard |
| 7.40489 | 0.136282 | standard |
| 7.41319 | 0.943424 | standard |
| 7.4204 | 1.00006 | standard |
| 4.73495 | 0.614191 | standard |
| 7.35763 | 0.0164282 | standard |
| 7.36223 | 0.0429392 | standard |
| 7.36777 | 0.0781802 | standard |
| 7.37053 | 0.0809821 | standard |
| 7.3736 | 0.128926 | standard |
| 7.37978 | 0.136901 | standard |
| 7.38495 | 0.115003 | standard |
| 7.38975 | 0.0658776 | standard |
| 7.39512 | 0.0299171 | standard |
| 7.40407 | 0.122884 | standard |
| 7.40593 | 0.115926 | standard |
| 7.41335 | 0.770434 | standard |
| 7.41526 | 0.766621 | standard |
| 7.41983 | 1.0 | standard |
| 4.73495 | 0.593609 | standard |
| 7.35878 | 0.0162867 | standard |
| 7.36321 | 0.0425166 | standard |
| 7.36862 | 0.074367 | standard |
| 7.37077 | 0.0817128 | standard |
| 7.37377 | 0.126072 | standard |
| 7.37981 | 0.127402 | standard |
| 7.38445 | 0.104935 | standard |
| 7.38892 | 0.0596643 | standard |
| 7.39394 | 0.024087 | standard |
| 7.40477 | 0.118264 | standard |
| 7.4062 | 0.110633 | standard |
| 7.41338 | 0.712037 | standard |
| 7.41553 | 0.711883 | standard |
| 7.41961 | 1.0001 | standard |
| 4.73495 | 0.577928 | standard |
| 7.35986 | 0.0159885 | standard |
| 7.364 | 0.0406084 | standard |
| 7.37103 | 0.080596 | standard |
| 7.37396 | 0.122738 | standard |
| 7.37989 | 0.118282 | standard |
| 7.38395 | 0.0974458 | standard |
| 7.38822 | 0.0539842 | standard |
| 7.39289 | 0.0202243 | standard |
| 7.40534 | 0.115878 | standard |
| 7.41344 | 0.660378 | standard |
| 7.41571 | 0.674867 | standard |
| 7.4194 | 1.00037 | standard |
| 4.73495 | 0.55159 | standard |
| 7.36155 | 0.0154313 | standard |
| 7.36541 | 0.0394716 | standard |
| 7.37139 | 0.0799027 | standard |
| 7.37415 | 0.116218 | standard |
| 7.37681 | 0.102198 | standard |
| 7.37986 | 0.109587 | standard |
| 7.38302 | 0.0865278 | standard |
| 7.387 | 0.0459882 | standard |
| 7.39126 | 0.015048 | standard |
| 7.40638 | 0.111677 | standard |
| 7.41355 | 0.58217 | standard |
| 7.41601 | 0.619277 | standard |
| 7.41907 | 1.00089 | standard |
| 4.73495 | 0.539614 | standard |
| 7.36223 | 0.0150331 | standard |
| 7.36604 | 0.039095 | standard |
| 7.36893 | 0.0602136 | standard |
| 7.37143 | 0.0786636 | standard |
| 7.37424 | 0.113748 | standard |
| 7.37687 | 0.102834 | standard |
| 7.37979 | 0.104752 | standard |
| 7.3826 | 0.0813454 | standard |
| 7.38648 | 0.0431175 | standard |
| 7.39055 | 0.0132303 | standard |
| 7.40689 | 0.111439 | standard |
| 7.41362 | 0.547892 | standard |
| 7.41614 | 0.600169 | standard |
| 7.41892 | 1.00014 | standard |
| 4.73495 | 0.536178 | standard |
| 7.36281 | 0.0149634 | standard |
| 7.36655 | 0.0392814 | standard |
| 7.36921 | 0.0611477 | standard |
| 7.3715 | 0.0776366 | standard |
| 7.37435 | 0.113564 | standard |
| 7.37689 | 0.104342 | standard |
| 7.37971 | 0.102384 | standard |
| 7.3823 | 0.0783819 | standard |
| 7.38605 | 0.0413766 | standard |
| 7.38982 | 0.01212 | standard |
| 7.40727 | 0.109638 | standard |
| 7.41363 | 0.538537 | standard |
| 7.41627 | 0.594366 | standard |
| 7.41878 | 1.00158 | standard |
| 4.73495 | 0.497666 | standard |
| 7.36563 | 0.0138205 | standard |
| 7.3687 | 0.038947 | standard |
| 7.37033 | 0.0647521 | standard |
| 7.37472 | 0.108157 | standard |
| 7.37584 | 0.0929514 | standard |
| 7.37668 | 0.0919484 | standard |
| 7.37917 | 0.0928015 | standard |
| 7.38079 | 0.0674144 | standard |
| 7.38255 | 0.0325281 | standard |
| 7.3839 | 0.0306157 | standard |
| 7.40899 | 0.111222 | standard |
| 7.4139 | 0.439128 | standard |
| 7.41825 | 1.00015 | standard |