Vanillin
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00434 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| vanillin | Solute | SaturatedmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | 16 | 15 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.831 | -11.5 | -11.5 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.831 | -11.5 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.831 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 6.812 | 8.188 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.42 | 1.998 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.303 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 9.466 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.83097 | 1.0 | standard |
| 6.80349 | 0.168044 | standard |
| 6.81984 | 0.171714 | standard |
| 7.301 | 0.205385 | standard |
| 7.30451 | 0.211989 | standard |
| 7.40989 | 0.111158 | standard |
| 7.41328 | 0.108583 | standard |
| 7.42623 | 0.109474 | standard |
| 7.42962 | 0.105553 | standard |
| 9.46564 | 0.333377 | standard |
| -0.985969 | 1.1125e-05 | standard |
| 3.83097 | 1.0 | standard |
| 6.6976 | 0.108249 | standard |
| 6.89292 | 0.199353 | standard |
| 7.31933 | 0.46605 | standard |
| 7.51851 | 0.093059 | standard |
| 9.46564 | 0.333424 | standard |
| -0.973373 | 5.125e-06 | standard |
| 3.83097 | 1.0 | standard |
| 6.73754 | 0.131692 | standard |
| 6.87088 | 0.202079 | standard |
| 7.31678 | 0.300511 | standard |
| 7.48169 | 0.0996981 | standard |
| 7.50845 | 0.0805822 | standard |
| 9.46564 | 0.333379 | standard |
| -0.969009 | 3.125e-06 | standard |
| 3.83097 | 1.0 | standard |
| 6.75697 | 0.142828 | standard |
| 6.858 | 0.197066 | standard |
| 7.31283 | 0.254469 | standard |
| 7.36276 | 0.167173 | standard |
| 7.46462 | 0.102636 | standard |
| 7.4853 | 0.085688 | standard |
| 9.46564 | 0.333368 | standard |
| -0.88589 | 2.125e-06 | standard |
| 3.83097 | 1.0 | standard |
| 6.76336 | 0.146347 | standard |
| 6.85345 | 0.194405 | standard |
| 7.29411 | 0.193448 | standard |
| 7.31168 | 0.245798 | standard |
| 7.36863 | 0.154463 | standard |
| 7.45919 | 0.103499 | standard |
| 7.47777 | 0.087494 | standard |
| 9.46564 | 0.333356 | standard |
| -0.948378 | 2.125e-06 | standard |
| 3.83097 | 1.0 | standard |
| 6.76846 | 0.149257 | standard |
| 6.84963 | 0.192166 | standard |
| 7.29462 | 0.194753 | standard |
| 7.31086 | 0.240077 | standard |
| 7.37341 | 0.146344 | standard |
| 7.38952 | 0.113703 | standard |
| 7.45486 | 0.104196 | standard |
| 7.47168 | 0.0890672 | standard |
| 9.46564 | 0.333348 | standard |
| 3.83097 | 1.0 | standard |
| 6.79065 | 0.159186 | standard |
| 6.83149 | 0.18108 | standard |
| 7.29848 | 0.200426 | standard |
| 7.30702 | 0.221298 | standard |
| 7.3957 | 0.121994 | standard |
| 7.40427 | 0.110585 | standard |
| 7.43654 | 0.107145 | standard |
| 7.44497 | 0.0974541 | standard |
| 9.46564 | 0.333337 | standard |
| 3.83097 | 1.0 | standard |
| 6.79784 | 0.163244 | standard |
| 6.82509 | 0.176669 | standard |
| 7.29992 | 0.203593 | standard |
| 7.30559 | 0.217225 | standard |
| 7.40349 | 0.116247 | standard |
| 7.40918 | 0.109832 | standard |
| 7.43072 | 0.108133 | standard |
| 7.43641 | 0.100777 | standard |
| 9.46564 | 0.333327 | standard |
| 3.83097 | 1.0 | standard |
| 6.80141 | 0.166255 | standard |
| 6.82182 | 0.173587 | standard |
| 7.30059 | 0.204403 | standard |
| 7.30495 | 0.213846 | standard |
| 7.40747 | 0.112957 | standard |
| 7.41171 | 0.109238 | standard |
| 7.42785 | 0.108602 | standard |
| 7.43222 | 0.102861 | standard |
| 9.46564 | 0.333377 | standard |
| 3.83097 | 1.0 | standard |
| 6.80349 | 0.168042 | standard |
| 6.81984 | 0.171711 | standard |
| 7.30106 | 0.206192 | standard |
| 7.3045 | 0.212814 | standard |
| 7.40989 | 0.111144 | standard |
| 7.41328 | 0.108569 | standard |
| 7.42623 | 0.10946 | standard |
| 7.42962 | 0.10554 | standard |
| 9.46564 | 0.333377 | standard |
| 3.83097 | 1.0 | standard |
| 6.80487 | 0.168973 | standard |
| 6.81845 | 0.170807 | standard |
| 7.30135 | 0.208159 | standard |
| 7.30419 | 0.211753 | standard |
| 7.41154 | 0.110077 | standard |
| 7.41432 | 0.109119 | standard |
| 7.42509 | 0.108756 | standard |
| 7.42801 | 0.105941 | standard |
| 9.46564 | 0.333376 | standard |
| 3.83097 | 1.0 | standard |
| 6.80587 | 0.16984 | standard |
| 6.81756 | 0.16984 | standard |
| 7.3015 | 0.20826 | standard |
| 7.30397 | 0.210229 | standard |
| 7.41259 | 0.107994 | standard |
| 7.41507 | 0.10818 | standard |
| 7.42427 | 0.109141 | standard |
| 7.42675 | 0.106988 | standard |
| 9.46564 | 0.33335 | standard |
| 3.83097 | 1.0 | standard |
| 6.80626 | 0.169846 | standard |
| 6.81716 | 0.169846 | standard |
| 7.30159 | 0.208725 | standard |
| 7.30389 | 0.210084 | standard |
| 7.41308 | 0.107792 | standard |
| 7.41538 | 0.108544 | standard |
| 7.42396 | 0.109208 | standard |
| 7.42627 | 0.107099 | standard |
| 9.46564 | 0.333344 | standard |
| 3.83097 | 1.0 | standard |
| 6.80656 | 0.169793 | standard |
| 6.81687 | 0.169793 | standard |
| 7.30168 | 0.209653 | standard |
| 7.30379 | 0.210912 | standard |
| 7.41345 | 0.10679 | standard |
| 7.4157 | 0.10762 | standard |
| 7.42376 | 0.10958 | standard |
| 7.42588 | 0.107556 | standard |
| 9.46564 | 0.333343 | standard |
| 3.83097 | 1.0 | standard |
| 6.80715 | 0.169817 | standard |
| 6.81627 | 0.169817 | standard |
| 7.30186 | 0.210986 | standard |
| 7.30371 | 0.210988 | standard |
| 7.41413 | 0.106604 | standard |
| 7.41612 | 0.108124 | standard |
| 7.42323 | 0.108121 | standard |
| 7.42522 | 0.106598 | standard |
| 9.46564 | 0.333334 | standard |
| 3.83097 | 1.0 | standard |
| 6.80745 | 0.169827 | standard |
| 6.81607 | 0.169828 | standard |
| 7.30185 | 0.210425 | standard |
| 7.30362 | 0.210427 | standard |
| 7.41441 | 0.10629 | standard |
| 7.41633 | 0.107829 | standard |
| 7.42303 | 0.107826 | standard |
| 7.42494 | 0.106285 | standard |
| 9.46564 | 0.333333 | standard |
| 3.83097 | 1.0 | standard |
| 6.80765 | 0.169876 | standard |
| 6.81578 | 0.169877 | standard |
| 7.30194 | 0.210279 | standard |
| 7.30363 | 0.21028 | standard |
| 7.41472 | 0.107813 | standard |
| 7.41641 | 0.109236 | standard |
| 7.42294 | 0.109234 | standard |
| 7.42463 | 0.107809 | standard |
| 9.46564 | 0.333333 | standard |
| 3.83097 | 1.0 | standard |
| 6.80805 | 0.169838 | standard |
| 6.81548 | 0.169838 | standard |
| 7.30203 | 0.211008 | standard |
| 7.30354 | 0.211008 | standard |
| 7.41521 | 0.108232 | standard |
| 7.41672 | 0.109633 | standard |
| 7.42263 | 0.109632 | standard |
| 7.42414 | 0.108229 | standard |
| 9.46564 | 0.333333 | standard |
| 3.83097 | 1.0 | standard |
| 6.80864 | 0.169883 | standard |
| 6.81488 | 0.169883 | standard |
| 7.3021 | 0.2075 | standard |
| 7.30347 | 0.207501 | standard |
| 7.41589 | 0.108813 | standard |
| 7.41713 | 0.110182 | standard |
| 7.4221 | 0.107938 | standard |
| 7.42348 | 0.106427 | standard |
| 9.46564 | 0.333333 | standard |