Methyl 5-chloro-2-hydroxybenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05865 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 5-chloro-2-hydroxybenzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 3.952 | -14.0 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 3.952 | -14.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.952 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.534 | 9.273 | 1.417 |
| 17 | 0 | 0 | 0 | 0 | 7.0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.927 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.95237 | 1.0 | standard |
| 6.99253 | 0.163957 | standard |
| 7.008 | 0.170376 | standard |
| 7.52499 | 0.0947512 | standard |
| 7.52731 | 0.0948951 | standard |
| 7.54047 | 0.0920637 | standard |
| 7.54268 | 0.0919221 | standard |
| 7.9262 | 0.185087 | standard |
| 7.92852 | 0.185087 | standard |
| 3.95237 | 1.0 | standard |
| 6.86063 | 0.0993512 | standard |
| 7.09187 | 0.22934 | standard |
| 7.42495 | 0.126129 | standard |
| 7.45786 | 0.136709 | standard |
| 7.65633 | 0.0497266 | standard |
| 7.68928 | 0.0664674 | standard |
| 7.91173 | 0.19829 | standard |
| 7.94458 | 0.16994 | standard |
| 3.95237 | 1.0 | standard |
| 6.91219 | 0.120305 | standard |
| 7.06662 | 0.211997 | standard |
| 7.45588 | 0.115559 | standard |
| 7.47845 | 0.123211 | standard |
| 7.61035 | 0.0631001 | standard |
| 7.63281 | 0.0730831 | standard |
| 7.91644 | 0.19423 | standard |
| 7.93894 | 0.175788 | standard |
| 3.95237 | 1.0 | standard |
| 6.93624 | 0.131535 | standard |
| 7.05209 | 0.201868 | standard |
| 7.47333 | 0.110287 | standard |
| 7.49043 | 0.115758 | standard |
| 7.5892 | 0.070268 | standard |
| 7.60619 | 0.0769052 | standard |
| 7.91899 | 0.191594 | standard |
| 7.93608 | 0.177907 | standard |
| 3.95237 | 1.0 | standard |
| 6.94393 | 0.135385 | standard |
| 7.04698 | 0.198285 | standard |
| 7.47946 | 0.108475 | standard |
| 7.49462 | 0.113423 | standard |
| 7.58242 | 0.0730504 | standard |
| 7.59758 | 0.0788953 | standard |
| 7.91992 | 0.190865 | standard |
| 7.93507 | 0.179914 | standard |
| 3.95237 | 1.0 | standard |
| 6.95003 | 0.138557 | standard |
| 7.04277 | 0.194827 | standard |
| 7.48439 | 0.107531 | standard |
| 7.49811 | 0.110761 | standard |
| 7.57713 | 0.074936 | standard |
| 7.59085 | 0.0797872 | standard |
| 7.92064 | 0.189723 | standard |
| 7.9343 | 0.180698 | standard |
| 3.95237 | 1.0 | standard |
| 6.97616 | 0.152763 | standard |
| 7.02258 | 0.1808 | standard |
| 7.50809 | 0.100694 | standard |
| 7.51495 | 0.101241 | standard |
| 7.55441 | 0.0851017 | standard |
| 7.56137 | 0.0848791 | standard |
| 7.92398 | 0.185472 | standard |
| 7.93084 | 0.184859 | standard |
| 3.95237 | 1.0 | standard |
| 6.9845 | 0.157536 | standard |
| 7.01544 | 0.176298 | standard |
| 7.51639 | 0.0983105 | standard |
| 7.52104 | 0.0984148 | standard |
| 7.54734 | 0.0880641 | standard |
| 7.55188 | 0.087575 | standard |
| 7.92504 | 0.185016 | standard |
| 7.92968 | 0.184622 | standard |
| 3.95237 | 1.0 | standard |
| 6.98856 | 0.160571 | standard |
| 7.01177 | 0.173805 | standard |
| 7.52064 | 0.0966579 | standard |
| 7.52412 | 0.0967843 | standard |
| 7.54385 | 0.0894611 | standard |
| 7.54733 | 0.0893231 | standard |
| 7.92562 | 0.185113 | standard |
| 7.9291 | 0.185112 | standard |
| 3.95237 | 1.0 | standard |
| 6.99094 | 0.161852 | standard |
| 7.00949 | 0.17244 | standard |
| 7.52321 | 0.0957779 | standard |
| 7.52602 | 0.0959133 | standard |
| 7.54176 | 0.0900629 | standard |
| 7.54457 | 0.0899178 | standard |
| 7.92601 | 0.186029 | standard |
| 7.92871 | 0.186029 | standard |
| 3.95237 | 1.0 | standard |
| 6.99253 | 0.164045 | standard |
| 7.008 | 0.170176 | standard |
| 7.52499 | 0.0945471 | standard |
| 7.52731 | 0.0948297 | standard |
| 7.54047 | 0.0921926 | standard |
| 7.54268 | 0.0919375 | standard |
| 7.9262 | 0.185036 | standard |
| 7.92852 | 0.185029 | standard |
| 3.95237 | 1.0 | standard |
| 6.99372 | 0.165444 | standard |
| 7.00691 | 0.168883 | standard |
| 7.52618 | 0.0935752 | standard |
| 7.52821 | 0.0937255 | standard |
| 7.53947 | 0.0926396 | standard |
| 7.5414 | 0.0924931 | standard |
| 7.9264 | 0.186045 | standard |
| 7.92833 | 0.186045 | standard |
| 3.95237 | 1.0 | standard |
| 6.99412 | 0.166191 | standard |
| 7.00651 | 0.168116 | standard |
| 7.52667 | 0.0936738 | standard |
| 7.52851 | 0.0938197 | standard |
| 7.53907 | 0.0927524 | standard |
| 7.54091 | 0.0926045 | standard |
| 7.92639 | 0.185429 | standard |
| 7.92823 | 0.185429 | standard |
| 3.95237 | 1.0 | standard |
| 6.99451 | 0.166247 | standard |
| 7.00612 | 0.168057 | standard |
| 7.52717 | 0.0934653 | standard |
| 7.52891 | 0.0936162 | standard |
| 7.53877 | 0.0936072 | standard |
| 7.54041 | 0.0934679 | standard |
| 7.92649 | 0.18507 | standard |
| 7.92823 | 0.185074 | standard |
| 3.95237 | 1.0 | standard |
| 6.99521 | 0.167147 | standard |
| 7.00552 | 0.166543 | standard |
| 7.52786 | 0.0929587 | standard |
| 7.52941 | 0.0931096 | standard |
| 7.53817 | 0.0930431 | standard |
| 7.53972 | 0.0923545 | standard |
| 7.92659 | 0.185004 | standard |
| 7.92813 | 0.184466 | standard |
| 3.95237 | 1.0 | standard |
| 6.99551 | 0.167074 | standard |
| 7.00523 | 0.167154 | standard |
| 7.52816 | 0.093134 | standard |
| 7.5296 | 0.0932809 | standard |
| 7.53798 | 0.0932001 | standard |
| 7.53942 | 0.0931248 | standard |
| 7.92659 | 0.185345 | standard |
| 7.92804 | 0.185417 | standard |
| 3.95237 | 1.0 | standard |
| 6.9957 | 0.167143 | standard |
| 7.00503 | 0.166497 | standard |
| 7.52845 | 0.0934405 | standard |
| 7.5298 | 0.0935843 | standard |
| 7.53778 | 0.0935103 | standard |
| 7.53913 | 0.0927945 | standard |
| 7.92669 | 0.185964 | standard |
| 7.92804 | 0.185393 | standard |
| 3.95237 | 1.0 | standard |
| 6.99679 | 0.167149 | standard |
| 7.00394 | 0.167149 | standard |
| 7.52964 | 0.0930827 | standard |
| 7.5307 | 0.0932325 | standard |
| 7.53678 | 0.0932314 | standard |
| 7.53784 | 0.0930827 | standard |
| 7.92678 | 0.185315 | standard |
| 7.92784 | 0.185316 | standard |