(2-Chloro-3,4-dimethoxyphenyl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01130 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3 | |
| Note 1 | 22,23 missing (saturated?) | |
| Note 2 | 14,15,16?17,18,19 | |
| Note 3 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (2-Chloro-3,4-dimethoxyphenyl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 3.851 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 3.851 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 3.851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 3.9 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.9 | -14.0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.9 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.071 | 8.766 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.256 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.486 | 11.2 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.486 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.8508 | 0.999793 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.625767 | standard |
| 7.06375 | 0.146631 | standard |
| 7.07832 | 0.170948 | standard |
| 7.24903 | 0.17092 | standard |
| 7.2637 | 0.146599 | standard |
| 3.85312 | 1.0 | standard |
| 3.89788 | 0.999826 | standard |
| 4.48599 | 0.519999 | standard |
| 6.91135 | 0.0359012 | standard |
| 7.13128 | 0.260179 | standard |
| 7.19617 | 0.260174 | standard |
| 7.4161 | 0.0358572 | standard |
| 3.85133 | 1.0 | standard |
| 3.89966 | 0.998974 | standard |
| 4.48599 | 0.569166 | standard |
| 6.97304 | 0.0587034 | standard |
| 7.11911 | 0.239843 | standard |
| 7.20834 | 0.239839 | standard |
| 7.35439 | 0.0586861 | standard |
| 3.85098 | 1.0 | standard |
| 3.90002 | 0.998395 | standard |
| 4.48599 | 0.591362 | standard |
| 7.00164 | 0.0765691 | standard |
| 7.11108 | 0.227821 | standard |
| 7.21628 | 0.227816 | standard |
| 7.32582 | 0.0765532 | standard |
| 3.85092 | 0.999155 | standard |
| 3.90008 | 1.0 | standard |
| 4.48599 | 0.598257 | standard |
| 7.01065 | 0.0837497 | standard |
| 7.10799 | 0.222955 | standard |
| 7.21946 | 0.222953 | standard |
| 7.31681 | 0.0837428 | standard |
| 3.85088 | 1.0 | standard |
| 3.90012 | 0.999642 | standard |
| 4.48599 | 0.603365 | standard |
| 7.01767 | 0.0899428 | standard |
| 7.10531 | 0.218592 | standard |
| 7.22214 | 0.218592 | standard |
| 7.30968 | 0.0899459 | standard |
| 3.85081 | 0.997592 | standard |
| 3.90019 | 1.0 | standard |
| 4.48599 | 0.619761 | standard |
| 7.0469 | 0.122135 | standard |
| 7.09072 | 0.192751 | standard |
| 7.23673 | 0.192751 | standard |
| 7.28055 | 0.122134 | standard |
| 3.8508 | 1.0 | standard |
| 3.9002 | 0.999306 | standard |
| 4.48599 | 0.623641 | standard |
| 7.05562 | 0.13428 | standard |
| 7.08477 | 0.18232 | standard |
| 7.24258 | 0.182307 | standard |
| 7.27183 | 0.134262 | standard |
| 3.8508 | 0.999348 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.624825 | standard |
| 7.05968 | 0.140408 | standard |
| 7.0816 | 0.176693 | standard |
| 7.24576 | 0.176693 | standard |
| 7.26767 | 0.140408 | standard |
| 3.8508 | 0.99984 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.625509 | standard |
| 7.06216 | 0.144142 | standard |
| 7.07971 | 0.173273 | standard |
| 7.24774 | 0.173273 | standard |
| 7.26529 | 0.144142 | standard |
| 3.8508 | 1.0 | standard |
| 3.9002 | 0.999752 | standard |
| 4.48599 | 0.625754 | standard |
| 7.06375 | 0.146628 | standard |
| 7.07832 | 0.170944 | standard |
| 7.24903 | 0.170916 | standard |
| 7.2637 | 0.146595 | standard |
| 3.8508 | 1.0 | standard |
| 3.9002 | 0.997571 | standard |
| 4.48599 | 0.625221 | standard |
| 7.06484 | 0.148238 | standard |
| 7.07733 | 0.16908 | standard |
| 7.25002 | 0.16908 | standard |
| 7.26251 | 0.148237 | standard |
| 3.8508 | 0.999418 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.625847 | standard |
| 7.06534 | 0.149068 | standard |
| 7.07703 | 0.168549 | standard |
| 7.25042 | 0.168549 | standard |
| 7.26212 | 0.149068 | standard |
| 3.8508 | 0.99989 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.626029 | standard |
| 7.06573 | 0.149751 | standard |
| 7.07664 | 0.168022 | standard |
| 7.25071 | 0.167984 | standard |
| 7.26172 | 0.149708 | standard |
| 3.8508 | 0.999233 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.625864 | standard |
| 7.06633 | 0.150728 | standard |
| 7.07604 | 0.166973 | standard |
| 7.25131 | 0.166973 | standard |
| 7.26102 | 0.150728 | standard |
| 3.8508 | 0.998178 | standard |
| 3.9002 | 1.0 | standard |
| 4.48599 | 0.625543 | standard |
| 7.06662 | 0.151078 | standard |
| 7.07584 | 0.166464 | standard |
| 7.25161 | 0.166464 | standard |
| 7.26083 | 0.151078 | standard |
| 3.8508 | 1.0 | standard |
| 3.9002 | 0.997821 | standard |
| 4.48599 | 0.625435 | standard |
| 7.06682 | 0.151411 | standard |
| 7.07565 | 0.166031 | standard |
| 7.2518 | 0.166079 | standard |
| 7.26053 | 0.151464 | standard |
| 3.8508 | 1.0 | standard |
| 3.9002 | 0.999332 | standard |
| 4.48599 | 0.625851 | standard |
| 7.06791 | 0.1533 | standard |
| 7.07465 | 0.164562 | standard |
| 7.2528 | 0.164562 | standard |
| 7.25954 | 0.1533 | standard |