3-(1H-indol-3-yl)prop-2-enoic acid
Simulation outputs:
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 |
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
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PPM | Amplitude | Peak Type |
---|---|---|
6.48013 | 0.33268 | standard |
6.51237 | 0.350663 | standard |
7.27738 | 0.058834 | standard |
7.27992 | 0.0670141 | standard |
7.292 | 0.172348 | standard |
7.29475 | 0.16933 | standard |
7.3068 | 0.164935 | standard |
7.31025 | 0.19481 | standard |
7.31109 | 0.188563 | standard |
7.31505 | 0.155573 | standard |
7.32723 | 0.166101 | standard |
7.33013 | 0.17443 | standard |
7.342 | 0.0739251 | standard |
7.34488 | 0.0641076 | standard |
7.5371 | 0.00321445 | standard |
7.55675 | 0.205653 | standard |
7.55966 | 0.19329 | standard |
7.57229 | 0.174226 | standard |
7.5751 | 0.181634 | standard |
7.66571 | 0.351585 | standard |
7.69815 | 1.00002 | standard |
7.97139 | 0.19463 | standard |
7.97457 | 0.186768 | standard |
7.98658 | 0.179669 | standard |
7.98971 | 0.18687 | standard |
-0.992119 | 2.1125e-05 | standard |
6.26183 | 0.327748 | standard |
6.66452 | 0.637401 | standard |
7.08383 | 0.0439634 | standard |
7.16493 | 0.241242 | standard |
7.24896 | 0.305823 | standard |
7.32418 | 0.363711 | standard |
7.40216 | 0.827623 | standard |
7.49058 | 0.76956 | standard |
7.51197 | 0.82629 | standard |
7.56433 | 0.225675 | standard |
7.6438 | 0.181037 | standard |
7.69829 | 1.00001 | standard |
7.7942 | 0.105636 | standard |
7.88439 | 0.364815 | standard |
7.9156 | 0.405429 | standard |
7.96414 | 0.252138 | standard |
8.026 | 0.172536 | standard |
8.10655 | 0.161529 | standard |
8.18341 | 0.0248631 | standard |
8.20573 | 0.0205051 | standard |
-0.918225 | 9.125e-06 | standard |
6.34722 | 0.383115 | standard |
6.61572 | 0.59864 | standard |
7.15408 | 0.0443062 | standard |
7.2206 | 0.318339 | standard |
7.27104 | 0.286024 | standard |
7.31234 | 0.268112 | standard |
7.32969 | 0.334618 | standard |
7.37621 | 0.613504 | standard |
7.44684 | 0.207105 | standard |
7.50592 | 0.44007 | standard |
7.56204 | 0.717552 | standard |
7.59505 | 0.166766 | standard |
7.6135 | 0.140344 | standard |
7.66664 | 0.197405 | standard |
7.69822 | 1.0 | standard |
7.83106 | 0.413762 | standard |
7.9111 | 0.313174 | standard |
7.96584 | 0.207531 | standard |
8.00287 | 0.155732 | standard |
8.01252 | 0.153508 | standard |
8.06288 | 0.202743 | standard |
8.11553 | 0.025934 | standard |
8.13739 | 0.0178771 | standard |
-0.86397 | 5.125e-06 | standard |
6.3873 | 0.411814 | standard |
6.58864 | 0.576379 | standard |
7.15713 | 0.0135771 | standard |
7.18958 | 0.0466908 | standard |
7.20613 | 0.0302171 | standard |
7.2459 | 0.359378 | standard |
7.27849 | 0.260532 | standard |
7.29467 | 0.250528 | standard |
7.31152 | 0.273487 | standard |
7.3308 | 0.313985 | standard |
7.36241 | 0.526816 | standard |
7.40021 | 0.0866774 | standard |
7.4195 | 0.107676 | standard |
7.46028 | 0.0632321 | standard |
7.47598 | 0.0794334 | standard |
7.51797 | 0.389338 | standard |
7.55054 | 0.184563 | standard |
7.58923 | 0.6652 | standard |
7.63526 | 0.173315 | standard |
7.69823 | 1.0 | standard |
7.79077 | 0.42062 | standard |
7.8663 | 0.0319503 | standard |
7.8861 | 0.047256 | standard |
7.9269 | 0.303053 | standard |
7.96262 | 0.163247 | standard |
7.97546 | 0.157857 | standard |
7.99144 | 0.148061 | standard |
8.00686 | 0.140551 | standard |
8.04138 | 0.219593 | standard |
8.081 | 0.027454 | standard |
8.10281 | 0.015358 | standard |
-0.847902 | 4.125e-06 | standard |
6.40029 | 0.422588 | standard |
6.57922 | 0.569589 | standard |
7.17394 | 0.015171 | standard |
7.20159 | 0.0485135 | standard |
7.22081 | 0.0298051 | standard |
7.25387 | 0.367122 | standard |
7.28109 | 0.256753 | standard |
7.29881 | 0.262764 | standard |
7.31107 | 0.283254 | standard |
7.33079 | 0.308522 | standard |
7.35843 | 0.483463 | standard |
7.39037 | 0.076352 | standard |
7.41014 | 0.10076 | standard |
7.43982 | 0.0315024 | standard |
7.46921 | 0.045302 | standard |
7.48508 | 0.0708801 | standard |
7.52237 | 0.375038 | standard |
7.55008 | 0.175649 | standard |
7.57562 | 0.215478 | standard |
7.59871 | 0.683936 | standard |
7.62598 | 0.196028 | standard |
7.69824 | 1.0 | standard |
7.77788 | 0.430957 | standard |
7.87605 | 0.0261774 | standard |
7.89637 | 0.0444582 | standard |
7.93245 | 0.299291 | standard |
7.96283 | 0.158069 | standard |
7.97806 | 0.159148 | standard |
7.98783 | 0.155183 | standard |
8.00468 | 0.139122 | standard |
8.03429 | 0.225263 | standard |
8.06956 | 0.0287936 | standard |
8.09127 | 0.0143235 | standard |
-0.75179 | 3.125e-06 | standard |
6.4105 | 0.430387 | standard |
6.57158 | 0.56293 | standard |
7.18722 | 0.0168511 | standard |
7.21126 | 0.0502746 | standard |
7.26022 | 0.363141 | standard |
7.28305 | 0.254887 | standard |
7.30191 | 0.279813 | standard |
7.31052 | 0.296302 | standard |
7.33076 | 0.304316 | standard |
7.3502 | 0.443472 | standard |
7.35529 | 0.444542 | standard |
7.38223 | 0.068331 | standard |
7.40236 | 0.0964433 | standard |
7.42812 | 0.0301818 | standard |
7.47579 | 0.0372484 | standard |
7.49247 | 0.0647524 | standard |
7.52604 | 0.362935 | standard |
7.55013 | 0.17182 | standard |
7.57297 | 0.218727 | standard |
7.60651 | 0.618077 | standard |
7.65368 | 0.0447152 | standard |
7.69824 | 1.0 | standard |
7.76756 | 0.438693 | standard |
7.8839 | 0.0223991 | standard |
7.90462 | 0.0426728 | standard |
7.93696 | 0.294897 | standard |
7.96329 | 0.155342 | standard |
7.981 | 0.174672 | standard |
7.98365 | 0.173879 | standard |
8.0029 | 0.138322 | standard |
8.02874 | 0.229337 | standard |
8.06047 | 0.029178 | standard |
8.08206 | 0.0132852 | standard |
-0.591505 | 1.125e-06 | standard |
6.45484 | 0.463531 | standard |
6.53538 | 0.529917 | standard |
7.24552 | 0.0376347 | standard |
7.25477 | 0.0665353 | standard |
7.28189 | 0.237843 | standard |
7.29149 | 0.422369 | standard |
7.30993 | 0.486854 | standard |
7.32793 | 0.457518 | standard |
7.3389 | 0.287068 | standard |
7.36528 | 0.0897702 | standard |
7.37526 | 0.0495897 | standard |
7.50713 | 0.0115954 | standard |
7.52518 | 0.037498 | standard |
7.54434 | 0.314192 | standard |
7.55357 | 0.175832 | standard |
7.56134 | 0.142525 | standard |
7.57356 | 0.129274 | standard |
7.58111 | 0.141421 | standard |
7.59048 | 0.221211 | standard |
7.60977 | 0.025719 | standard |
7.6427 | 0.534313 | standard |
7.69824 | 1.0 | standard |
7.72323 | 0.476469 | standard |
7.91997 | 0.00775525 | standard |
7.93971 | 0.0302835 | standard |
7.95809 | 0.277096 | standard |
7.96823 | 0.161861 | standard |
7.97577 | 0.141231 | standard |
7.98625 | 0.136105 | standard |
7.99401 | 0.151851 | standard |
8.00405 | 0.247897 | standard |
8.0224 | 0.0251099 | standard |
8.04215 | 0.00651545 | standard |
6.46902 | 0.471578 | standard |
6.52268 | 0.514596 | standard |
7.26372 | 0.0558069 | standard |
7.26893 | 0.0771507 | standard |
7.28807 | 0.224187 | standard |
7.29334 | 0.253839 | standard |
7.30253 | 0.224166 | standard |
7.31056 | 0.440816 | standard |
7.31811 | 0.256121 | standard |
7.32789 | 0.255858 | standard |
7.33378 | 0.2486 | standard |
7.3523 | 0.0947202 | standard |
7.35804 | 0.0676389 | standard |
7.5175 | 0.0051775 | standard |
7.53376 | 0.0192771 | standard |
7.55109 | 0.295975 | standard |
7.55654 | 0.199627 | standard |
7.5588 | 0.181452 | standard |
7.5741 | 0.159408 | standard |
7.57638 | 0.172098 | standard |
7.58175 | 0.238943 | standard |
7.59916 | 0.013498 | standard |
7.65539 | 0.517008 | standard |
7.69824 | 1.00001 | standard |
7.70903 | 0.500685 | standard |
7.94859 | 0.015479 | standard |
7.96538 | 0.275427 | standard |
7.97139 | 0.191504 | standard |
7.97364 | 0.177601 | standard |
7.9878 | 0.167841 | standard |
7.99005 | 0.179622 | standard |
7.99606 | 0.255512 | standard |
8.01286 | 0.014392 | standard |
6.47597 | 0.458095 | standard |
6.51624 | 0.488694 | standard |
7.27232 | 0.0691347 | standard |
7.27586 | 0.0842983 | standard |
7.2906 | 0.228956 | standard |
7.29426 | 0.238226 | standard |
7.30834 | 0.406567 | standard |
7.31322 | 0.420646 | standard |
7.32751 | 0.232955 | standard |
7.3315 | 0.239838 | standard |
7.34586 | 0.0970666 | standard |
7.34973 | 0.0786759 | standard |
7.53632 | 0.00877713 | standard |
7.55467 | 0.284841 | standard |
7.55859 | 0.23835 | standard |
7.57364 | 0.210664 | standard |
7.57758 | 0.242171 | standard |
7.59591 | 0.00660517 | standard |
7.66184 | 0.490353 | standard |
7.69827 | 1.00032 | standard |
7.70199 | 0.571812 | standard |
7.95123 | 0.00727791 | standard |
7.96916 | 0.267407 | standard |
7.97354 | 0.228783 | standard |
7.98771 | 0.217655 | standard |
7.99209 | 0.252738 | standard |
8.01001 | 0.00685249 | standard |
6.48013 | 0.332685 | standard |
6.51237 | 0.350662 | standard |
7.27738 | 0.0588382 | standard |
7.27992 | 0.0670159 | standard |
7.292 | 0.172341 | standard |
7.29475 | 0.169308 | standard |
7.3068 | 0.164663 | standard |
7.31021 | 0.190608 | standard |
7.31132 | 0.183511 | standard |
7.31504 | 0.156103 | standard |
7.32723 | 0.166087 | standard |
7.33013 | 0.174425 | standard |
7.342 | 0.073926 | standard |
7.34488 | 0.0641117 | standard |
7.5371 | 0.00321145 | standard |
7.55675 | 0.205637 | standard |
7.55966 | 0.193273 | standard |
7.57229 | 0.174215 | standard |
7.5751 | 0.181627 | standard |
7.66571 | 0.351584 | standard |
7.69815 | 1.00002 | standard |
7.97144 | 0.195505 | standard |
7.97457 | 0.187274 | standard |
7.98658 | 0.179662 | standard |
7.98971 | 0.186864 | standard |
6.48291 | 0.469695 | standard |
6.50979 | 0.49096 | standard |
7.28054 | 0.0933851 | standard |
7.2826 | 0.102556 | standard |
7.29285 | 0.246984 | standard |
7.2949 | 0.240518 | standard |
7.3054 | 0.207859 | standard |
7.3078 | 0.195006 | standard |
7.31403 | 0.184062 | standard |
7.31664 | 0.198453 | standard |
7.32717 | 0.230253 | standard |
7.3294 | 0.239463 | standard |
7.33942 | 0.108159 | standard |
7.34171 | 0.0977706 | standard |
7.55824 | 0.290911 | standard |
7.56046 | 0.281543 | standard |
7.57129 | 0.253479 | standard |
7.57351 | 0.260493 | standard |
7.66839 | 0.492009 | standard |
7.69521 | 0.552683 | standard |
7.69823 | 1.00013 | standard |
7.97293 | 0.271603 | standard |
7.97537 | 0.265607 | standard |
7.98567 | 0.263654 | standard |
7.98823 | 0.269588 | standard |
6.48489 | 0.494054 | standard |
6.50791 | 0.494054 | standard |
7.28281 | 0.103507 | standard |
7.28449 | 0.111004 | standard |
7.29347 | 0.257715 | standard |
7.29508 | 0.252593 | standard |
7.30432 | 0.206114 | standard |
7.3061 | 0.194908 | standard |
7.31571 | 0.181335 | standard |
7.31783 | 0.194025 | standard |
7.3271 | 0.239987 | standard |
7.32891 | 0.238401 | standard |
7.33754 | 0.115178 | standard |
7.33944 | 0.106653 | standard |
7.55933 | 0.30275 | standard |
7.56106 | 0.300003 | standard |
7.57059 | 0.273793 | standard |
7.57232 | 0.275371 | standard |
7.67017 | 0.49493 | standard |
7.69329 | 0.519426 | standard |
7.69824 | 1.0 | standard |
7.97402 | 0.282886 | standard |
7.97597 | 0.282311 | standard |
7.98508 | 0.282322 | standard |
7.98703 | 0.282887 | standard |
6.48559 | 0.496245 | standard |
6.50711 | 0.496245 | standard |
7.2837 | 0.106242 | standard |
7.28528 | 0.11316 | standard |
7.29368 | 0.261714 | standard |
7.29505 | 0.25643 | standard |
7.30382 | 0.204133 | standard |
7.30541 | 0.194138 | standard |
7.31641 | 0.180017 | standard |
7.31833 | 0.191402 | standard |
7.32698 | 0.247006 | standard |
7.32872 | 0.235889 | standard |
7.33684 | 0.117958 | standard |
7.33854 | 0.110327 | standard |
7.55972 | 0.302369 | standard |
7.56136 | 0.29978 | standard |
7.57029 | 0.275152 | standard |
7.57193 | 0.276745 | standard |
7.67096 | 0.497058 | standard |
7.69249 | 0.512897 | standard |
7.69824 | 1.0 | standard |
7.97441 | 0.283008 | standard |
7.97627 | 0.282424 | standard |
7.98478 | 0.282434 | standard |
7.98664 | 0.283009 | standard |
6.48628 | 0.497489 | standard |
6.50642 | 0.497489 | standard |
7.28449 | 0.108732 | standard |
7.28598 | 0.11512 | standard |
7.29379 | 0.250404 | standard |
7.29517 | 0.259757 | standard |
7.30332 | 0.197663 | standard |
7.30492 | 0.18844 | standard |
7.317 | 0.177385 | standard |
7.31883 | 0.1877 | standard |
7.32699 | 0.245601 | standard |
7.32863 | 0.232551 | standard |
7.33614 | 0.118117 | standard |
7.33786 | 0.110906 | standard |
7.56013 | 0.3066 | standard |
7.56156 | 0.304321 | standard |
7.56999 | 0.276334 | standard |
7.57154 | 0.277911 | standard |
7.67166 | 0.498239 | standard |
7.6918 | 0.509235 | standard |
7.69824 | 1.0 | standard |
7.97481 | 0.286412 | standard |
7.97647 | 0.285697 | standard |
7.98458 | 0.285705 | standard |
7.98624 | 0.286413 | standard |
6.48747 | 0.498787 | standard |
6.50533 | 0.498787 | standard |
7.28577 | 0.113518 | standard |
7.28707 | 0.118866 | standard |
7.29408 | 0.255825 | standard |
7.29526 | 0.256193 | standard |
7.30252 | 0.191884 | standard |
7.30394 | 0.184286 | standard |
7.31809 | 0.175777 | standard |
7.31962 | 0.18409 | standard |
7.32703 | 0.248104 | standard |
7.32831 | 0.2359 | standard |
7.33515 | 0.122255 | standard |
7.33657 | 0.116328 | standard |
7.56072 | 0.307987 | standard |
7.56196 | 0.305629 | standard |
7.56954 | 0.283108 | standard |
7.57084 | 0.283216 | standard |
7.67275 | 0.499429 | standard |
7.6906 | 0.505461 | standard |
7.69824 | 1.0 | standard |
7.9754 | 0.287416 | standard |
7.97687 | 0.286449 | standard |
7.98413 | 0.290184 | standard |
7.98555 | 0.289506 | standard |
6.48797 | 0.49914 | standard |
6.50493 | 0.49914 | standard |
7.28627 | 0.115918 | standard |
7.28747 | 0.120813 | standard |
7.2942 | 0.255586 | standard |
7.29524 | 0.257464 | standard |
7.30223 | 0.193225 | standard |
7.30343 | 0.186586 | standard |
7.31859 | 0.177483 | standard |
7.31991 | 0.184804 | standard |
7.32705 | 0.250231 | standard |
7.32822 | 0.233443 | standard |
7.33465 | 0.122046 | standard |
7.33608 | 0.116392 | standard |
7.56091 | 0.30339 | standard |
7.56216 | 0.301005 | standard |
7.56934 | 0.285473 | standard |
7.57054 | 0.285499 | standard |
7.67315 | 0.499733 | standard |
7.69011 | 0.504436 | standard |
7.69824 | 1.0 | standard |
7.9757 | 0.288466 | standard |
7.97707 | 0.287325 | standard |
7.98393 | 0.286965 | standard |
7.98535 | 0.286195 | standard |
6.48837 | 0.499388 | standard |
6.50443 | 0.499388 | standard |
7.28676 | 0.118487 | standard |
7.28787 | 0.122967 | standard |
7.29434 | 0.255907 | standard |
7.29521 | 0.260409 | standard |
7.30193 | 0.192243 | standard |
7.30303 | 0.186257 | standard |
7.31898 | 0.173892 | standard |
7.32031 | 0.18079 | standard |
7.32692 | 0.249323 | standard |
7.32814 | 0.228145 | standard |
7.33425 | 0.123456 | standard |
7.33558 | 0.118243 | standard |
7.56121 | 0.308231 | standard |
7.56231 | 0.30788 | standard |
7.56919 | 0.283463 | standard |
7.57035 | 0.285414 | standard |
7.67364 | 0.499944 | standard |
7.68971 | 0.503742 | standard |
7.69824 | 1.0 | standard |
7.97589 | 0.287451 | standard |
7.97722 | 0.288222 | standard |
7.98378 | 0.288626 | standard |
7.98505 | 0.289972 | standard |
6.48906 | 0.499716 | standard |
6.50374 | 0.499716 | standard |
7.28755 | 0.12103 | standard |
7.28856 | 0.124976 | standard |
7.29452 | 0.270105 | standard |
7.29516 | 0.264236 | standard |
7.30143 | 0.187731 | standard |
7.30244 | 0.182631 | standard |
7.31968 | 0.173775 | standard |
7.32081 | 0.17946 | standard |
7.32693 | 0.257272 | standard |
7.32789 | 0.234301 | standard |
7.33356 | 0.124677 | standard |
7.33479 | 0.120057 | standard |
7.5616 | 0.306938 | standard |
7.56261 | 0.306813 | standard |
7.56884 | 0.289079 | standard |
7.56985 | 0.28891 | standard |
7.67434 | 0.500201 | standard |
7.68902 | 0.502803 | standard |
7.69824 | 1.0 | standard |
7.97629 | 0.286307 | standard |
7.97752 | 0.287136 | standard |
7.98348 | 0.287204 | standard |
7.98466 | 0.288954 | standard |
6.49025 | 0.500081 | standard |
6.50265 | 0.500081 | standard |
7.28884 | 0.126677 | standard |
7.28966 | 0.129773 | standard |
7.29483 | 0.263173 | standard |
7.29532 | 0.273597 | standard |
7.30054 | 0.183283 | standard |
7.30136 | 0.179481 | standard |
7.32077 | 0.170446 | standard |
7.3217 | 0.174732 | standard |
7.32696 | 0.251845 | standard |
7.33257 | 0.130114 | standard |
7.3335 | 0.126612 | standard |
7.56219 | 0.308674 | standard |
7.56301 | 0.308767 | standard |
7.56839 | 0.285996 | standard |
7.56926 | 0.289193 | standard |
7.67543 | 0.50046 | standard |
7.68783 | 0.501822 | standard |
7.69824 | 1.0 | standard |
7.97698 | 0.292945 | standard |
7.97792 | 0.293723 | standard |
7.98303 | 0.293725 | standard |
7.98397 | 0.292945 | standard |