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)

3-(1H-indol-3-yl)prop-2-enoic acid

Simulation outputs:

InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01183
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
Note 1 Done
Note 2 Oscar Li

Sample description:

Compound Type Concentration
3-(1H-indol-3-yl)prop-2-enoic acid solute 100mM
D2O solvent 100.0%
DSS reference 0.01mg/mL
sodium phosphate buffer 50mM
sodium azide cytocide 500uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21
15 7.295 7.319 7.943 1.123 0 0 0
16 0 7.327 1.274 8.09 0 0 0
17 0 0 7.98 0 0 0 0
18 0 0 0 7.566 0 0 0
19 0 0 0 0 7.682 16.111 0
20 0 0 0 0 0 6.496 0
21 0 0 0 0 0 0 7.698

Spectra

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

Help

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PPM Amplitude Peak Type
0.33268 standard
0.350663 standard
0.058834 standard
0.0670141 standard
0.172348 standard
0.16933 standard
0.164935 standard
0.19481 standard
0.188563 standard
0.155573 standard
0.166101 standard
0.17443 standard
0.0739251 standard
0.0641076 standard
0.00321445 standard
0.205653 standard
0.19329 standard
0.174226 standard
0.181634 standard
0.351585 standard
1.00002 standard
0.19463 standard
0.186768 standard
0.179669 standard
0.18687 standard
2.1125e-05 standard
0.327748 standard
0.637401 standard
0.0439634 standard
0.241242 standard
0.305823 standard
0.363711 standard
0.827623 standard
0.76956 standard
0.82629 standard
0.225675 standard
0.181037 standard
1.00001 standard
0.105636 standard
0.364815 standard
0.405429 standard
0.252138 standard
0.172536 standard
0.161529 standard
0.0248631 standard
0.0205051 standard
9.125e-06 standard
0.383115 standard
0.59864 standard
0.0443062 standard
0.318339 standard
0.286024 standard
0.268112 standard
0.334618 standard
0.613504 standard
0.207105 standard
0.44007 standard
0.717552 standard
0.166766 standard
0.140344 standard
0.197405 standard
1.0 standard
0.413762 standard
0.313174 standard
0.207531 standard
0.155732 standard
0.153508 standard
0.202743 standard
0.025934 standard
0.0178771 standard
5.125e-06 standard
0.411814 standard
0.576379 standard
0.0135771 standard
0.0466908 standard
0.0302171 standard
0.359378 standard
0.260532 standard
0.250528 standard
0.273487 standard
0.313985 standard
0.526816 standard
0.0866774 standard
0.107676 standard
0.0632321 standard
0.0794334 standard
0.389338 standard
0.184563 standard
0.6652 standard
0.173315 standard
1.0 standard
0.42062 standard
0.0319503 standard
0.047256 standard
0.303053 standard
0.163247 standard
0.157857 standard
0.148061 standard
0.140551 standard
0.219593 standard
0.027454 standard
0.015358 standard
4.125e-06 standard
0.422588 standard
0.569589 standard
0.015171 standard
0.0485135 standard
0.0298051 standard
0.367122 standard
0.256753 standard
0.262764 standard
0.283254 standard
0.308522 standard
0.483463 standard
0.076352 standard
0.10076 standard
0.0315024 standard
0.045302 standard
0.0708801 standard
0.375038 standard
0.175649 standard
0.215478 standard
0.683936 standard
0.196028 standard
1.0 standard
0.430957 standard
0.0261774 standard
0.0444582 standard
0.299291 standard
0.158069 standard
0.159148 standard
0.155183 standard
0.139122 standard
0.225263 standard
0.0287936 standard
0.0143235 standard
3.125e-06 standard
0.430387 standard
0.56293 standard
0.0168511 standard
0.0502746 standard
0.363141 standard
0.254887 standard
0.279813 standard
0.296302 standard
0.304316 standard
0.443472 standard
0.444542 standard
0.068331 standard
0.0964433 standard
0.0301818 standard
0.0372484 standard
0.0647524 standard
0.362935 standard
0.17182 standard
0.218727 standard
0.618077 standard
0.0447152 standard
1.0 standard
0.438693 standard
0.0223991 standard
0.0426728 standard
0.294897 standard
0.155342 standard
0.174672 standard
0.173879 standard
0.138322 standard
0.229337 standard
0.029178 standard
0.0132852 standard
1.125e-06 standard
0.463531 standard
0.529917 standard
0.0376347 standard
0.0665353 standard
0.237843 standard
0.422369 standard
0.486854 standard
0.457518 standard
0.287068 standard
0.0897702 standard
0.0495897 standard
0.0115954 standard
0.037498 standard
0.314192 standard
0.175832 standard
0.142525 standard
0.129274 standard
0.141421 standard
0.221211 standard
0.025719 standard
0.534313 standard
1.0 standard
0.476469 standard
0.00775525 standard
0.0302835 standard
0.277096 standard
0.161861 standard
0.141231 standard
0.136105 standard
0.151851 standard
0.247897 standard
0.0251099 standard
0.00651545 standard
0.471578 standard
0.514596 standard
0.0558069 standard
0.0771507 standard
0.224187 standard
0.253839 standard
0.224166 standard
0.440816 standard
0.256121 standard
0.255858 standard
0.2486 standard
0.0947202 standard
0.0676389 standard
0.0051775 standard
0.0192771 standard
0.295975 standard
0.199627 standard
0.181452 standard
0.159408 standard
0.172098 standard
0.238943 standard
0.013498 standard
0.517008 standard
1.00001 standard
0.500685 standard
0.015479 standard
0.275427 standard
0.191504 standard
0.177601 standard
0.167841 standard
0.179622 standard
0.255512 standard
0.014392 standard
0.458095 standard
0.488694 standard
0.0691347 standard
0.0842983 standard
0.228956 standard
0.238226 standard
0.406567 standard
0.420646 standard
0.232955 standard
0.239838 standard
0.0970666 standard
0.0786759 standard
0.00877713 standard
0.284841 standard
0.23835 standard
0.210664 standard
0.242171 standard
0.00660517 standard
0.490353 standard
1.00032 standard
0.571812 standard
0.00727791 standard
0.267407 standard
0.228783 standard
0.217655 standard
0.252738 standard
0.00685249 standard
0.332685 standard
0.350662 standard
0.0588382 standard
0.0670159 standard
0.172341 standard
0.169308 standard
0.164663 standard
0.190608 standard
0.183511 standard
0.156103 standard
0.166087 standard
0.174425 standard
0.073926 standard
0.0641117 standard
0.00321145 standard
0.205637 standard
0.193273 standard
0.174215 standard
0.181627 standard
0.351584 standard
1.00002 standard
0.195505 standard
0.187274 standard
0.179662 standard
0.186864 standard
0.469695 standard
0.49096 standard
0.0933851 standard
0.102556 standard
0.246984 standard
0.240518 standard
0.207859 standard
0.195006 standard
0.184062 standard
0.198453 standard
0.230253 standard
0.239463 standard
0.108159 standard
0.0977706 standard
0.290911 standard
0.281543 standard
0.253479 standard
0.260493 standard
0.492009 standard
0.552683 standard
1.00013 standard
0.271603 standard
0.265607 standard
0.263654 standard
0.269588 standard
0.494054 standard
0.494054 standard
0.103507 standard
0.111004 standard
0.257715 standard
0.252593 standard
0.206114 standard
0.194908 standard
0.181335 standard
0.194025 standard
0.239987 standard
0.238401 standard
0.115178 standard
0.106653 standard
0.30275 standard
0.300003 standard
0.273793 standard
0.275371 standard
0.49493 standard
0.519426 standard
1.0 standard
0.282886 standard
0.282311 standard
0.282322 standard
0.282887 standard
0.496245 standard
0.496245 standard
0.106242 standard
0.11316 standard
0.261714 standard
0.25643 standard
0.204133 standard
0.194138 standard
0.180017 standard
0.191402 standard
0.247006 standard
0.235889 standard
0.117958 standard
0.110327 standard
0.302369 standard
0.29978 standard
0.275152 standard
0.276745 standard
0.497058 standard
0.512897 standard
1.0 standard
0.283008 standard
0.282424 standard
0.282434 standard
0.283009 standard
0.497489 standard
0.497489 standard
0.108732 standard
0.11512 standard
0.250404 standard
0.259757 standard
0.197663 standard
0.18844 standard
0.177385 standard
0.1877 standard
0.245601 standard
0.232551 standard
0.118117 standard
0.110906 standard
0.3066 standard
0.304321 standard
0.276334 standard
0.277911 standard
0.498239 standard
0.509235 standard
1.0 standard
0.286412 standard
0.285697 standard
0.285705 standard
0.286413 standard
0.498787 standard
0.498787 standard
0.113518 standard
0.118866 standard
0.255825 standard
0.256193 standard
0.191884 standard
0.184286 standard
0.175777 standard
0.18409 standard
0.248104 standard
0.2359 standard
0.122255 standard
0.116328 standard
0.307987 standard
0.305629 standard
0.283108 standard
0.283216 standard
0.499429 standard
0.505461 standard
1.0 standard
0.287416 standard
0.286449 standard
0.290184 standard
0.289506 standard
0.49914 standard
0.49914 standard
0.115918 standard
0.120813 standard
0.255586 standard
0.257464 standard
0.193225 standard
0.186586 standard
0.177483 standard
0.184804 standard
0.250231 standard
0.233443 standard
0.122046 standard
0.116392 standard
0.30339 standard
0.301005 standard
0.285473 standard
0.285499 standard
0.499733 standard
0.504436 standard
1.0 standard
0.288466 standard
0.287325 standard
0.286965 standard
0.286195 standard
0.499388 standard
0.499388 standard
0.118487 standard
0.122967 standard
0.255907 standard
0.260409 standard
0.192243 standard
0.186257 standard
0.173892 standard
0.18079 standard
0.249323 standard
0.228145 standard
0.123456 standard
0.118243 standard
0.308231 standard
0.30788 standard
0.283463 standard
0.285414 standard
0.499944 standard
0.503742 standard
1.0 standard
0.287451 standard
0.288222 standard
0.288626 standard
0.289972 standard
0.499716 standard
0.499716 standard
0.12103 standard
0.124976 standard
0.270105 standard
0.264236 standard
0.187731 standard
0.182631 standard
0.173775 standard
0.17946 standard
0.257272 standard
0.234301 standard
0.124677 standard
0.120057 standard
0.306938 standard
0.306813 standard
0.289079 standard
0.28891 standard
0.500201 standard
0.502803 standard
1.0 standard
0.286307 standard
0.287136 standard
0.287204 standard
0.288954 standard
0.500081 standard
0.500081 standard
0.126677 standard
0.129773 standard
0.263173 standard
0.273597 standard
0.183283 standard
0.179481 standard
0.170446 standard
0.174732 standard
0.251845 standard
0.130114 standard
0.126612 standard
0.308674 standard
0.308767 standard
0.285996 standard
0.289193 standard
0.50046 standard
0.501822 standard
1.0 standard
0.292945 standard
0.293723 standard
0.293725 standard
0.292945 standard
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