Phthalide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02062 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 | |
| Note 1 | 11,13?12,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phthalide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|
| 11 | 7.812 | 8.247 | 7.804 | 1.386 | 0 | 0 |
| 12 | 0 | 7.625 | 1.222 | 8.078 | 0 | 0 |
| 13 | 0 | 0 | 7.655 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.921 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 5.477 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 5.477 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.47696 | 1.0 | standard |
| 7.61144 | 0.0864349 | standard |
| 7.62502 | 0.188166 | standard |
| 7.63869 | 0.116111 | standard |
| 7.64809 | 0.177169 | standard |
| 7.66106 | 0.206421 | standard |
| 7.79899 | 0.104498 | standard |
| 7.80043 | 0.106408 | standard |
| 7.81264 | 0.174536 | standard |
| 7.81344 | 0.174865 | standard |
| 7.82557 | 0.0792517 | standard |
| 7.82702 | 0.0781612 | standard |
| 7.91369 | 0.185388 | standard |
| 7.91514 | 0.184781 | standard |
| 7.92704 | 0.168966 | standard |
| 7.92859 | 0.167723 | standard |
| 5.47696 | 1.0 | standard |
| 7.3436 | 0.0221891 | standard |
| 7.5628 | 0.124196 | standard |
| 7.71752 | 0.797713 | standard |
| 7.81721 | 0.396789 | standard |
| 7.90311 | 0.164222 | standard |
| 8.00403 | 0.103485 | standard |
| 8.10962 | 0.0445113 | standard |
| 5.47696 | 1.0 | standard |
| 7.44784 | 0.0311162 | standard |
| 7.48821 | 0.0365622 | standard |
| 7.59259 | 0.135729 | standard |
| 7.61815 | 0.150092 | standard |
| 7.70899 | 0.614541 | standard |
| 7.7484 | 0.345505 | standard |
| 7.8277 | 0.223363 | standard |
| 7.85601 | 0.255823 | standard |
| 7.89174 | 0.184286 | standard |
| 7.95932 | 0.10502 | standard |
| 7.98391 | 0.099891 | standard |
| 8.01631 | 0.073346 | standard |
| 5.47696 | 1.0 | standard |
| 7.49729 | 0.038629 | standard |
| 7.52159 | 0.043157 | standard |
| 7.58373 | 0.126821 | standard |
| 7.61841 | 0.208536 | standard |
| 7.6954 | 0.469532 | standard |
| 7.7318 | 0.236166 | standard |
| 7.75535 | 0.241388 | standard |
| 7.82188 | 0.176217 | standard |
| 7.87252 | 0.24538 | standard |
| 7.916 | 0.102176 | standard |
| 7.96784 | 0.122338 | standard |
| 5.47696 | 1.0 | standard |
| 7.51328 | 0.0420031 | standard |
| 7.53292 | 0.0464531 | standard |
| 7.59272 | 0.147466 | standard |
| 7.61955 | 0.224898 | standard |
| 7.69045 | 0.455766 | standard |
| 7.73969 | 0.195037 | standard |
| 7.75828 | 0.217674 | standard |
| 7.82068 | 0.17557 | standard |
| 7.87578 | 0.237437 | standard |
| 7.96259 | 0.129976 | standard |
| 5.47696 | 1.0 | standard |
| 7.52581 | 0.0450945 | standard |
| 7.54209 | 0.0495752 | standard |
| 7.59928 | 0.168584 | standard |
| 7.62078 | 0.239193 | standard |
| 7.68611 | 0.450615 | standard |
| 7.74537 | 0.175729 | standard |
| 7.76116 | 0.200805 | standard |
| 7.81953 | 0.176098 | standard |
| 7.88181 | 0.231288 | standard |
| 7.95838 | 0.136754 | standard |
| 5.47696 | 1.0 | standard |
| 7.57937 | 0.0649295 | standard |
| 7.58378 | 0.068923 | standard |
| 7.6251 | 0.231884 | standard |
| 7.66996 | 0.313143 | standard |
| 7.77498 | 0.12824 | standard |
| 7.78047 | 0.139376 | standard |
| 7.81434 | 0.15367 | standard |
| 7.8193 | 0.150396 | standard |
| 7.85382 | 0.0609195 | standard |
| 7.85939 | 0.0613965 | standard |
| 7.89946 | 0.19626 | standard |
| 7.90567 | 0.173884 | standard |
| 7.93964 | 0.159096 | standard |
| 5.47696 | 1.0 | standard |
| 7.5977 | 0.0776264 | standard |
| 7.62474 | 0.194023 | standard |
| 7.64049 | 0.181686 | standard |
| 7.64343 | 0.190334 | standard |
| 7.65132 | 0.163282 | standard |
| 7.66585 | 0.238658 | standard |
| 7.78649 | 0.116412 | standard |
| 7.78971 | 0.122429 | standard |
| 7.81317 | 0.1644 | standard |
| 7.81621 | 0.169677 | standard |
| 7.8394 | 0.0674494 | standard |
| 7.84272 | 0.0676604 | standard |
| 7.90647 | 0.190629 | standard |
| 7.90998 | 0.1828 | standard |
| 7.93324 | 0.163804 | standard |
| 7.93629 | 0.159231 | standard |
| 5.47696 | 1.0 | standard |
| 7.60465 | 0.0821422 | standard |
| 7.6249 | 0.190196 | standard |
| 7.64508 | 0.277728 | standard |
| 7.66354 | 0.219209 | standard |
| 7.79255 | 0.109153 | standard |
| 7.79499 | 0.11354 | standard |
| 7.81284 | 0.169352 | standard |
| 7.81467 | 0.172146 | standard |
| 7.83235 | 0.0724503 | standard |
| 7.83484 | 0.07182 | standard |
| 7.90999 | 0.18682 | standard |
| 7.91254 | 0.182158 | standard |
| 7.93014 | 0.166301 | standard |
| 7.93241 | 0.163777 | standard |
| 5.47696 | 1.0 | standard |
| 7.60868 | 0.0851133 | standard |
| 7.62502 | 0.188545 | standard |
| 7.64163 | 0.14109 | standard |
| 7.64643 | 0.188272 | standard |
| 7.6621 | 0.212495 | standard |
| 7.7964 | 0.105818 | standard |
| 7.79821 | 0.108623 | standard |
| 7.81263 | 0.170713 | standard |
| 7.81403 | 0.172925 | standard |
| 7.82818 | 0.075328 | standard |
| 7.8302 | 0.0746791 | standard |
| 7.91217 | 0.184692 | standard |
| 7.91408 | 0.182093 | standard |
| 7.9283 | 0.168387 | standard |
| 7.93012 | 0.166524 | standard |
| 5.47696 | 1.0 | standard |
| 7.61144 | 0.0864349 | standard |
| 7.62502 | 0.188168 | standard |
| 7.63869 | 0.116112 | standard |
| 7.64809 | 0.17717 | standard |
| 7.66106 | 0.206423 | standard |
| 7.79899 | 0.104499 | standard |
| 7.80043 | 0.106409 | standard |
| 7.81264 | 0.174538 | standard |
| 7.81344 | 0.174867 | standard |
| 7.82557 | 0.0792527 | standard |
| 7.82702 | 0.0781611 | standard |
| 7.91369 | 0.185389 | standard |
| 7.91514 | 0.184782 | standard |
| 7.92704 | 0.168968 | standard |
| 7.92859 | 0.167724 | standard |
| 5.47696 | 1.0 | standard |
| 7.61332 | 0.0895085 | standard |
| 7.62506 | 0.187367 | standard |
| 7.63671 | 0.109746 | standard |
| 7.64925 | 0.176429 | standard |
| 7.66028 | 0.20284 | standard |
| 7.80078 | 0.101439 | standard |
| 7.80207 | 0.102888 | standard |
| 7.81253 | 0.173513 | standard |
| 7.81332 | 0.173844 | standard |
| 7.82362 | 0.0804386 | standard |
| 7.82492 | 0.0793275 | standard |
| 7.91464 | 0.180409 | standard |
| 7.91603 | 0.180512 | standard |
| 7.9262 | 0.170344 | standard |
| 7.9275 | 0.169265 | standard |
| 5.47696 | 1.0 | standard |
| 7.6142 | 0.0876296 | standard |
| 7.62498 | 0.187841 | standard |
| 7.63593 | 0.107497 | standard |
| 7.64961 | 0.175676 | standard |
| 7.65996 | 0.200505 | standard |
| 7.80152 | 0.100513 | standard |
| 7.8028 | 0.101643 | standard |
| 7.81325 | 0.174773 | standard |
| 7.82279 | 0.0805449 | standard |
| 7.82408 | 0.0794057 | standard |
| 7.91508 | 0.180303 | standard |
| 7.91635 | 0.180988 | standard |
| 7.92577 | 0.169544 | standard |
| 7.92704 | 0.168443 | standard |
| 5.47696 | 1.0 | standard |
| 7.61491 | 0.0879272 | standard |
| 7.62494 | 0.190563 | standard |
| 7.63525 | 0.105956 | standard |
| 7.64998 | 0.175626 | standard |
| 7.6598 | 0.204016 | standard |
| 7.80224 | 0.10178 | standard |
| 7.80327 | 0.102762 | standard |
| 7.81316 | 0.174285 | standard |
| 7.82217 | 0.0807521 | standard |
| 7.82341 | 0.0795963 | standard |
| 7.9155 | 0.183838 | standard |
| 7.91653 | 0.184725 | standard |
| 7.92544 | 0.169135 | standard |
| 7.92667 | 0.168028 | standard |
| 5.47696 | 1.0 | standard |
| 7.61602 | 0.0891426 | standard |
| 7.62501 | 0.186364 | standard |
| 7.63406 | 0.104608 | standard |
| 7.65066 | 0.177375 | standard |
| 7.65924 | 0.198321 | standard |
| 7.80324 | 0.0981048 | standard |
| 7.80434 | 0.0992454 | standard |
| 7.81252 | 0.173671 | standard |
| 7.8131 | 0.174911 | standard |
| 7.82106 | 0.0817382 | standard |
| 7.82215 | 0.0805863 | standard |
| 7.91601 | 0.178646 | standard |
| 7.91711 | 0.179721 | standard |
| 7.92507 | 0.174224 | standard |
| 7.92595 | 0.173354 | standard |
| 5.47696 | 1.0 | standard |
| 7.6164 | 0.0904935 | standard |
| 7.62501 | 0.187745 | standard |
| 7.63356 | 0.104703 | standard |
| 7.65096 | 0.179114 | standard |
| 7.65915 | 0.199025 | standard |
| 7.80373 | 0.0980461 | standard |
| 7.80474 | 0.0991575 | standard |
| 7.81298 | 0.176012 | standard |
| 7.82071 | 0.0846667 | standard |
| 7.8215 | 0.083822 | standard |
| 7.9163 | 0.179261 | standard |
| 7.91731 | 0.180267 | standard |
| 7.92479 | 0.173656 | standard |
| 7.92569 | 0.172522 | standard |
| 5.47696 | 1.0 | standard |
| 7.6168 | 0.0926037 | standard |
| 7.625 | 0.187335 | standard |
| 7.63322 | 0.100649 | standard |
| 7.65111 | 0.175519 | standard |
| 7.65176 | 0.173113 | standard |
| 7.65896 | 0.200653 | standard |
| 7.80423 | 0.0983559 | standard |
| 7.80514 | 0.099406 | standard |
| 7.81243 | 0.170129 | standard |
| 7.81306 | 0.171764 | standard |
| 7.82012 | 0.081293 | standard |
| 7.82121 | 0.0800745 | standard |
| 7.9165 | 0.177944 | standard |
| 7.91741 | 0.178829 | standard |
| 7.92462 | 0.174255 | standard |
| 7.92553 | 0.173347 | standard |
| 5.47696 | 1.0 | standard |
| 7.61831 | 0.0889768 | standard |
| 7.61878 | 0.0903073 | standard |
| 7.6249 | 0.19179 | standard |
| 7.63119 | 0.102831 | standard |
| 7.65215 | 0.176497 | standard |
| 7.65266 | 0.175158 | standard |
| 7.65823 | 0.199772 | standard |
| 7.80605 | 0.0954792 | standard |
| 7.80678 | 0.0964984 | standard |
| 7.81233 | 0.172496 | standard |
| 7.81288 | 0.172444 | standard |
| 7.81847 | 0.0876498 | standard |
| 7.81898 | 0.086847 | standard |
| 7.91753 | 0.175761 | standard |
| 7.91826 | 0.176701 | standard |
| 7.92382 | 0.1804 | standard |
| 7.92434 | 0.17973 | standard |