Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Dihydrocoumarin

Simulation outputs:

InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01090
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Note 1 16,17?18,19
Note 2 13,15?12,14

Sample description:

Compound Type Concentration
Dihydrocoumarin Solute SaturatedmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

16 17 18 19 14 12 13 15
16 2.843 -15.51 8.271 8.239 0 0 0 1.0
17 0 2.843 6.444 6.727 0 0 0 1.0
18 0 0 2.483 -14.24 0 0 0 0
19 0 0 0 2.483 0 0 0 0
14 0 0 0 0 6.899 7.58 1.889 0
12 0 0 0 0 0 7.161 7.442 1.783
13 0 0 0 0 0 0 6.933 7.651
15 0 0 0 0 0 0 0 7.215

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
2.46816 0.478039 standard
2.483 1.00014 standard
2.49779 0.559503 standard
2.82825 0.46106 standard
2.84302 0.823116 standard
2.8578 0.392404 standard
6.88951 0.284206 standard
6.8929 0.326383 standard
6.90457 0.320782 standard
6.90803 0.373537 standard
6.91624 0.184285 standard
6.91963 0.156574 standard
6.93143 0.345725 standard
6.93477 0.300859 standard
6.94644 0.200862 standard
6.94982 0.174548 standard
7.14449 0.182138 standard
7.14758 0.199814 standard
7.1594 0.313738 standard
7.16254 0.337841 standard
7.17436 0.149633 standard
7.1776 0.156532 standard
7.20761 0.319426 standard
7.22272 0.289828 standard
2.21963 0.0951482 standard
2.32262 0.206811 standard
2.48029 0.701385 standard
2.61831 0.806941 standard
2.71519 0.860035 standard
2.84433 0.65852 standard
3.00038 0.198423 standard
3.10621 0.087655 standard
6.67935 0.0719131 standard
6.74377 0.11948 standard
6.86324 0.306529 standard
6.97805 1.0 standard
7.0177 0.948883 standard
7.07712 0.864082 standard
7.12868 0.865106 standard
7.27586 0.247906 standard
7.41521 0.0877721 standard
2.32188 0.205075 standard
2.36773 0.277267 standard
2.42144 0.335361 standard
2.47968 0.897428 standard
2.58028 1.0 standard
2.74841 0.985495 standard
2.84677 0.881008 standard
2.90394 0.31379 standard
2.95609 0.245152 standard
3.00231 0.184801 standard
6.80591 0.272063 standard
6.84636 0.393839 standard
6.90516 0.57646 standard
6.95491 0.994678 standard
7.00822 0.818539 standard
7.04895 0.621885 standard
7.08718 0.761259 standard
7.15371 0.881333 standard
7.19389 0.624797 standard
7.26944 0.343179 standard
2.36911 0.273612 standard
2.39405 0.321987 standard
2.48115 1.0 standard
2.56429 0.926182 standard
2.65298 0.0630741 standard
2.76517 0.915114 standard
2.84676 0.923388 standard
2.9328 0.283366 standard
2.9532 0.25035 standard
6.84138 0.393094 standard
6.85785 0.422579 standard
6.91794 0.761457 standard
6.94395 0.922661 standard
6.99681 0.642379 standard
7.02411 0.34897 standard
7.07253 0.377882 standard
7.09828 0.602358 standard
7.16881 0.862574 standard
7.25748 0.438945 standard
2.38415 0.295859 standard
2.40317 0.334755 standard
2.48122 1.0 standard
2.55644 0.879195 standard
2.77212 0.866359 standard
2.8467 0.92391 standard
2.92496 0.297561 standard
6.85116 0.451203 standard
6.93898 0.883682 standard
6.99204 0.574791 standard
7.01479 0.323609 standard
7.08126 0.349917 standard
7.10291 0.543918 standard
7.17957 0.894585 standard
7.25388 0.453443 standard
2.39598 0.315661 standard
2.41048 0.34659 standard
2.48123 1.0 standard
2.54955 0.842358 standard
2.77806 0.824659 standard
2.84669 0.927818 standard
2.9191 0.313644 standard
6.85794 0.491278 standard
6.92738 0.946153 standard
6.98779 0.520096 standard
7.00748 0.30733 standard
7.08828 0.330467 standard
7.10698 0.495942 standard
7.17773 0.907822 standard
7.25124 0.485339 standard
2.44463 0.422711 standard
2.48154 1.0 standard
2.51826 0.653214 standard
2.80784 0.576248 standard
2.84466 0.895265 standard
2.88147 0.37963 standard
6.88382 0.444451 standard
6.89818 0.202104 standard
6.92064 0.64961 standard
6.92548 0.615816 standard
6.96408 0.288213 standard
6.97286 0.214871 standard
7.12193 0.229014 standard
7.13007 0.280682 standard
7.16711 0.420917 standard
7.19609 0.506324 standard
7.23283 0.307181 standard
2.45782 0.447367 standard
2.48244 1.00002 standard
2.50711 0.591384 standard
2.81899 0.500161 standard
2.84357 0.847431 standard
2.8682 0.382256 standard
6.88308 0.276201 standard
6.88864 0.346003 standard
6.90778 0.431544 standard
6.91314 0.495873 standard
6.92959 0.395297 standard
6.93519 0.299407 standard
6.95461 0.232836 standard
6.96025 0.189139 standard
7.13422 0.19857 standard
7.13947 0.228443 standard
7.15919 0.31502 standard
7.16438 0.362469 standard
7.18429 0.161107 standard
7.1898 0.196895 standard
7.2023 0.350927 standard
7.22769 0.291404 standard
2.4643 0.467498 standard
2.48282 1.0 standard
2.50131 0.572546 standard
2.82474 0.473314 standard
2.84322 0.834134 standard
2.86166 0.387862 standard
6.88712 0.280934 standard
6.89134 0.332569 standard
6.90601 0.343349 standard
6.91052 0.496322 standard
6.93074 0.359137 standard
6.93504 0.298296 standard
6.94954 0.212192 standard
6.95377 0.17967 standard
7.14062 0.188417 standard
7.14447 0.210192 standard
7.15932 0.315906 standard
7.16318 0.347172 standard
7.17804 0.150573 standard
7.18192 0.161101 standard
7.2058 0.327646 standard
7.22458 0.290262 standard
2.46821 0.474595 standard
2.483 1.00014 standard
2.49779 0.559458 standard
2.82825 0.460967 standard
2.84302 0.82298 standard
2.8578 0.392345 standard
6.8895 0.284186 standard
6.8929 0.32637 standard
6.90458 0.322194 standard
6.90798 0.374652 standard
6.91624 0.184049 standard
6.91963 0.156471 standard
6.93143 0.345665 standard
6.93477 0.300813 standard
6.94645 0.201124 standard
6.94979 0.175006 standard
7.14449 0.182102 standard
7.14758 0.199775 standard
7.1594 0.313701 standard
7.16254 0.337809 standard
7.17438 0.150614 standard
7.17751 0.157385 standard
7.20761 0.319344 standard
7.22272 0.289764 standard
2.47073 0.484268 standard
2.4831 1.00022 standard
2.49541 0.552289 standard
2.83063 0.44843 standard
2.84295 0.820663 standard
2.85527 0.39224 standard
6.89114 0.287334 standard
6.89396 0.323025 standard
6.90372 0.318272 standard
6.90654 0.356233 standard
6.91927 0.166453 standard
6.92211 0.151193 standard
6.93181 0.336303 standard
6.93463 0.300206 standard
6.94434 0.193472 standard
6.94717 0.171072 standard
7.14711 0.178167 standard
7.14969 0.193271 standard
7.15953 0.312782 standard
7.16217 0.331945 standard
7.17205 0.152278 standard
7.17464 0.157188 standard
7.20891 0.314682 standard
7.22153 0.288735 standard
2.47257 0.486674 standard
2.48312 1.0 standard
2.49378 0.54432 standard
2.8323 0.447588 standard
2.8429 0.806321 standard
2.85345 0.394042 standard
6.89229 0.289154 standard
6.89472 0.320834 standard
6.90303 0.315004 standard
6.90547 0.345021 standard
6.92135 0.163173 standard
6.92373 0.152022 standard
6.9321 0.330873 standard
6.93446 0.300985 standard
6.94285 0.187514 standard
6.94522 0.168231 standard
7.14895 0.173915 standard
7.1512 0.187309 standard
7.15965 0.312091 standard
7.16189 0.327656 standard
7.17033 0.152994 standard
7.17259 0.156626 standard
7.20969 0.309764 standard
7.22061 0.291486 standard
2.47326 0.485845 standard
2.48317 1.00129 standard
2.49308 0.539695 standard
2.83301 0.439241 standard
2.84285 0.815528 standard
2.8527 0.399901 standard
6.89271 0.290048 standard
6.89503 0.320012 standard
6.90283 0.31522 standard
6.90502 0.342224 standard
6.92213 0.160797 standard
6.92446 0.151128 standard
6.93219 0.326647 standard
6.93443 0.300059 standard
6.94225 0.185214 standard
6.94443 0.166973 standard
7.14974 0.172463 standard
7.1518 0.18504 standard
7.15968 0.310739 standard
7.1618 0.324121 standard
7.16973 0.154732 standard
7.1718 0.157926 standard
7.21014 0.306704 standard
7.22013 0.291276 standard
2.4739 0.490919 standard
2.48317 1.00146 standard
2.49244 0.541779 standard
2.8336 0.433834 standard
2.84285 0.808553 standard
2.85212 0.398131 standard
6.8931 0.293555 standard
6.89523 0.321589 standard
6.90262 0.314528 standard
6.90468 0.33885 standard
6.92282 0.161392 standard
6.92496 0.152937 standard
6.93229 0.326638 standard
6.93434 0.302718 standard
6.94175 0.184494 standard
6.94374 0.16721 standard
7.15043 0.172898 standard
7.15229 0.184222 standard
7.15978 0.31337 standard
7.1617 0.325165 standard
7.16913 0.158011 standard
7.171 0.159958 standard
7.21045 0.308152 standard
7.21996 0.291127 standard
2.475 0.493635 standard
2.4832 1.00048 standard
2.49145 0.5361 standard
2.83458 0.438022 standard
2.84282 0.815174 standard
2.851 0.389668 standard
6.89378 0.296192 standard
6.89563 0.321317 standard
6.9022 0.313332 standard
6.90405 0.334403 standard
6.9241 0.162432 standard
6.92596 0.155275 standard
6.93243 0.325854 standard
6.93426 0.303072 standard
6.94084 0.179651 standard
6.94269 0.164013 standard
7.15148 0.169665 standard
7.1532 0.178994 standard
7.15986 0.314224 standard
7.16157 0.32513 standard
7.16811 0.158839 standard
7.16984 0.159204 standard
7.21092 0.304792 standard
7.2194 0.29253 standard
2.47539 0.495488 standard
2.48322 1.0 standard
2.49105 0.52998 standard
2.83501 0.439808 standard
2.84282 0.80561 standard
2.85057 0.39673 standard
6.89407 0.296217 standard
6.89583 0.320736 standard
6.90199 0.310254 standard
6.90381 0.329428 standard
6.92459 0.162633 standard
6.92636 0.155899 standard
6.93252 0.324189 standard
6.93427 0.302751 standard
6.94044 0.177983 standard
6.9422 0.162877 standard
7.15197 0.169045 standard
7.1536 0.178074 standard
7.15985 0.314184 standard
7.16147 0.323486 standard
7.16771 0.158855 standard
7.16935 0.15936 standard
7.21112 0.301386 standard
7.21917 0.291007 standard
2.47584 0.499632 standard
2.48322 1.0 standard
2.49065 0.52732 standard
2.83542 0.430203 standard
2.84277 0.81107 standard
2.85018 0.404448 standard
6.89436 0.297907 standard
6.89603 0.321197 standard
6.90189 0.312017 standard
6.90356 0.330174 standard
6.92499 0.162979 standard
6.92667 0.156876 standard
6.93252 0.32311 standard
6.93418 0.302827 standard
6.94004 0.176237 standard
6.94171 0.161718 standard
7.15236 0.16834 standard
7.15391 0.176972 standard
7.15989 0.313915 standard
7.16142 0.321404 standard
7.16741 0.159579 standard
7.16896 0.159698 standard
7.21134 0.300519 standard
7.21892 0.294572 standard
2.47653 0.502527 standard
2.48325 1.00071 standard
2.49001 0.531135 standard
2.83606 0.43194 standard
2.84277 0.81826 standard
2.84955 0.399546 standard
6.89474 0.301759 standard
6.89629 0.322582 standard
6.90168 0.311946 standard
6.90317 0.327974 standard
6.92576 0.161391 standard
6.92738 0.156696 standard
6.9326 0.318072 standard
6.9342 0.298763 standard
6.93954 0.175653 standard
6.94103 0.162047 standard
7.15315 0.16816 standard
7.1545 0.175881 standard
7.15992 0.315674 standard
7.16133 0.319465 standard
7.16669 0.160982 standard
7.16818 0.159961 standard
7.21179 0.298849 standard
7.21866 0.298368 standard
2.47752 0.510857 standard
2.48327 1.00385 standard
2.48897 0.522002 standard
2.83708 0.429181 standard
2.84273 0.812385 standard
2.8484 0.415674 standard
6.89542 0.302609 standard
6.89675 0.320382 standard
6.90128 0.315956 standard
6.90248 0.32781 standard
6.92695 0.163127 standard
6.92828 0.15946 standard
6.93281 0.319507 standard
6.93407 0.309072 standard
6.93853 0.170425 standard
6.93987 0.158409 standard
7.15421 0.164886 standard
7.15541 0.170183 standard
7.16 0.317151 standard
7.1612 0.320427 standard
7.16579 0.165516 standard
7.167 0.162478 standard
7.21225 0.296289 standard
7.21804 0.295146 standard
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