5-Hydroxy-2-methylnaphthalene-1,4-dione
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01563 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-hydroxy-2-methylnaphthalene-1,4-dione | solute | 100mM |
| Chloroform-d | solvent | 100.0% |
| TMS | reference | 0.05% |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|
| 15 | 2.194 | -12.0 | -12.0 | 0 | 0 | 0 | 1.578 |
| 16 | 0 | 2.194 | -12.0 | 0 | 0 | 0 | 1.578 |
| 17 | 0 | 0 | 2.194 | 0 | 0 | 0 | 1.578 |
| 18 | 0 | 0 | 0 | 7.602 | 8.233 | 7.643 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.248 | 1.197 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.628 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 6.805 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.19203 | 1.00028 | standard |
| 2.19517 | 1.00028 | standard |
| 6.80066 | 0.0990841 | standard |
| 6.80379 | 0.256779 | standard |
| 6.80694 | 0.257049 | standard |
| 6.80997 | 0.100238 | standard |
| 7.23882 | 0.158869 | standard |
| 7.24217 | 0.156291 | standard |
| 7.2543 | 0.168764 | standard |
| 7.25764 | 0.173077 | standard |
| 7.58447 | 0.096423 | standard |
| 7.59978 | 0.283233 | standard |
| 7.61522 | 0.25422 | standard |
| 7.62079 | 0.243806 | standard |
| 7.62414 | 0.267963 | standard |
| 7.63606 | 0.0951644 | standard |
| 7.6394 | 0.0649168 | standard |
| 2.17395 | 0.998987 | standard |
| 2.21305 | 1.0 | standard |
| 6.74713 | 0.0997201 | standard |
| 6.78603 | 0.257117 | standard |
| 6.82513 | 0.257407 | standard |
| 6.86411 | 0.0999923 | standard |
| 7.01586 | 0.013311 | standard |
| 7.0954 | 0.0710162 | standard |
| 7.21827 | 0.173818 | standard |
| 7.33983 | 0.270814 | standard |
| 7.37294 | 0.0747192 | standard |
| 7.41932 | 0.094353 | standard |
| 7.50255 | 0.069055 | standard |
| 7.55771 | 0.47247 | standard |
| 7.5805 | 0.432442 | standard |
| 7.68632 | 0.279696 | standard |
| 7.76222 | 0.021801 | standard |
| 2.18053 | 0.999605 | standard |
| 2.20656 | 1.00001 | standard |
| 6.76644 | 0.0994204 | standard |
| 6.79236 | 0.256464 | standard |
| 6.81853 | 0.256672 | standard |
| 6.84449 | 0.0994646 | standard |
| 7.0969 | 0.0146132 | standard |
| 7.15481 | 0.0936074 | standard |
| 7.22679 | 0.132101 | standard |
| 7.24282 | 0.143731 | standard |
| 7.31469 | 0.230689 | standard |
| 7.37266 | 0.0634606 | standard |
| 7.44621 | 0.045755 | standard |
| 7.53576 | 0.0426801 | standard |
| 7.57108 | 0.403644 | standard |
| 7.59238 | 0.374813 | standard |
| 7.66155 | 0.421515 | standard |
| 7.71678 | 0.0255 | standard |
| 2.1838 | 0.999954 | standard |
| 2.20335 | 1.00003 | standard |
| 6.77615 | 0.099391 | standard |
| 6.79558 | 0.256832 | standard |
| 6.81518 | 0.256825 | standard |
| 6.83468 | 0.0993051 | standard |
| 7.13554 | 0.0165272 | standard |
| 7.18129 | 0.1103 | standard |
| 7.23139 | 0.12872 | standard |
| 7.25013 | 0.142787 | standard |
| 7.3002 | 0.212414 | standard |
| 7.34599 | 0.0507676 | standard |
| 7.48441 | 0.0457693 | standard |
| 7.5789 | 0.367816 | standard |
| 7.59907 | 0.346324 | standard |
| 7.64848 | 0.504694 | standard |
| 7.69334 | 0.030525 | standard |
| 2.18488 | 1.0 | standard |
| 2.20224 | 1.0 | standard |
| 6.77939 | 0.0994262 | standard |
| 6.79663 | 0.256861 | standard |
| 6.81407 | 0.25672 | standard |
| 6.83135 | 0.0993741 | standard |
| 7.14802 | 0.0169827 | standard |
| 7.18962 | 0.114929 | standard |
| 7.23273 | 0.128249 | standard |
| 7.25195 | 0.142981 | standard |
| 7.29514 | 0.206466 | standard |
| 7.33677 | 0.0464637 | standard |
| 7.4974 | 0.0465462 | standard |
| 7.58155 | 0.354544 | standard |
| 7.60148 | 0.336055 | standard |
| 7.64428 | 0.526339 | standard |
| 7.68547 | 0.0324394 | standard |
| 2.18576 | 1.0 | standard |
| 2.20138 | 1.0 | standard |
| 6.78193 | 0.0992457 | standard |
| 6.79752 | 0.25681 | standard |
| 6.81318 | 0.256797 | standard |
| 6.8288 | 0.099188 | standard |
| 7.15784 | 0.0173702 | standard |
| 7.19607 | 0.120416 | standard |
| 7.2337 | 0.128719 | standard |
| 7.25326 | 0.143804 | standard |
| 7.29098 | 0.20127 | standard |
| 7.32914 | 0.0428003 | standard |
| 7.50791 | 0.0475062 | standard |
| 7.58382 | 0.344609 | standard |
| 7.60339 | 0.327908 | standard |
| 7.64106 | 0.541007 | standard |
| 7.67916 | 0.0352148 | standard |
| 2.18967 | 1.00006 | standard |
| 2.19753 | 1.00028 | standard |
| 6.7936 | 0.0991267 | standard |
| 6.80143 | 0.256822 | standard |
| 6.80924 | 0.256954 | standard |
| 6.81703 | 0.0992898 | standard |
| 7.19926 | 0.0132495 | standard |
| 7.22354 | 0.141272 | standard |
| 7.23781 | 0.137568 | standard |
| 7.25657 | 0.15328 | standard |
| 7.27084 | 0.178662 | standard |
| 7.29513 | 0.0223832 | standard |
| 7.55601 | 0.0629391 | standard |
| 7.5941 | 0.288094 | standard |
| 7.61325 | 0.28804 | standard |
| 7.62732 | 0.581857 | standard |
| 7.6514 | 0.0540095 | standard |
| 2.19094 | 1.00029 | standard |
| 2.19615 | 1.00029 | standard |
| 6.79752 | 0.0992758 | standard |
| 6.80271 | 0.256837 | standard |
| 6.80793 | 0.256839 | standard |
| 6.81311 | 0.0992758 | standard |
| 7.21085 | 0.00886662 | standard |
| 7.23217 | 0.149284 | standard |
| 7.23969 | 0.144608 | standard |
| 7.25608 | 0.159956 | standard |
| 7.2636 | 0.173323 | standard |
| 7.28492 | 0.0105116 | standard |
| 7.57198 | 0.0762191 | standard |
| 7.59745 | 0.268591 | standard |
| 7.61727 | 0.289401 | standard |
| 7.62141 | 0.347508 | standard |
| 7.62465 | 0.33645 | standard |
| 7.64259 | 0.0701984 | standard |
| 7.6501 | 0.0243592 | standard |
| 2.19163 | 1.00018 | standard |
| 2.19556 | 1.00028 | standard |
| 6.79948 | 0.099081 | standard |
| 6.80339 | 0.256686 | standard |
| 6.80734 | 0.257003 | standard |
| 6.81114 | 0.100002 | standard |
| 7.23634 | 0.154604 | standard |
| 7.24108 | 0.15087 | standard |
| 7.25509 | 0.164935 | standard |
| 7.25993 | 0.172975 | standard |
| 7.57981 | 0.088002 | standard |
| 7.59892 | 0.277093 | standard |
| 7.61786 | 0.340795 | standard |
| 7.61919 | 0.327295 | standard |
| 7.62413 | 0.286787 | standard |
| 7.63843 | 0.0837585 | standard |
| 7.64327 | 0.045346 | standard |
| 2.19203 | 1.00007 | standard |
| 2.19517 | 1.00028 | standard |
| 6.80066 | 0.0990728 | standard |
| 6.80379 | 0.256711 | standard |
| 6.80694 | 0.257032 | standard |
| 6.80997 | 0.10023 | standard |
| 7.23882 | 0.158767 | standard |
| 7.24217 | 0.156414 | standard |
| 7.2543 | 0.168647 | standard |
| 7.25764 | 0.173064 | standard |
| 7.58447 | 0.096412 | standard |
| 7.59978 | 0.283162 | standard |
| 7.61522 | 0.254354 | standard |
| 7.62079 | 0.243852 | standard |
| 7.62414 | 0.267676 | standard |
| 7.63606 | 0.0951613 | standard |
| 7.6394 | 0.0646909 | standard |
| 2.19232 | 0.999759 | standard |
| 2.19487 | 1.00033 | standard |
| 6.80145 | 0.0996286 | standard |
| 6.80398 | 0.254691 | standard |
| 6.80665 | 0.255498 | standard |
| 6.80919 | 0.0996764 | standard |
| 7.24041 | 0.161506 | standard |
| 7.24296 | 0.159881 | standard |
| 7.2535 | 0.169939 | standard |
| 7.25615 | 0.172551 | standard |
| 7.58755 | 0.103229 | standard |
| 7.60032 | 0.276418 | standard |
| 7.61334 | 0.235213 | standard |
| 7.62178 | 0.232007 | standard |
| 7.62443 | 0.25316 | standard |
| 7.63457 | 0.10426 | standard |
| 7.63712 | 0.0806996 | standard |
| 2.19252 | 0.999652 | standard |
| 2.19468 | 1.00035 | standard |
| 6.80204 | 0.100022 | standard |
| 6.80418 | 0.25577 | standard |
| 6.80645 | 0.255383 | standard |
| 6.8087 | 0.0984146 | standard |
| 7.2416 | 0.164723 | standard |
| 7.24366 | 0.163953 | standard |
| 7.25291 | 0.16981 | standard |
| 7.25506 | 0.17104 | standard |
| 7.58963 | 0.10762 | standard |
| 7.60062 | 0.263809 | standard |
| 7.61195 | 0.225098 | standard |
| 7.62258 | 0.226689 | standard |
| 7.62463 | 0.244019 | standard |
| 7.63348 | 0.111862 | standard |
| 7.63554 | 0.0933883 | standard |
| 2.19252 | 0.999122 | standard |
| 2.19468 | 1.00024 | standard |
| 6.80223 | 0.100023 | standard |
| 6.80428 | 0.257023 | standard |
| 6.80635 | 0.258292 | standard |
| 6.8084 | 0.100097 | standard |
| 7.2421 | 0.167104 | standard |
| 7.24395 | 0.166623 | standard |
| 7.25271 | 0.172879 | standard |
| 7.25457 | 0.174006 | standard |
| 7.59052 | 0.111 | standard |
| 7.60082 | 0.272981 | standard |
| 7.61135 | 0.222306 | standard |
| 7.62287 | 0.226358 | standard |
| 7.62473 | 0.24206 | standard |
| 7.63309 | 0.11611 | standard |
| 7.63494 | 0.0996294 | standard |
| 2.19262 | 1.00008 | standard |
| 2.19458 | 1.00029 | standard |
| 6.80242 | 0.0991004 | standard |
| 6.80438 | 0.256479 | standard |
| 6.80635 | 0.257269 | standard |
| 6.8082 | 0.101018 | standard |
| 7.24249 | 0.167872 | standard |
| 7.24415 | 0.16734 | standard |
| 7.25251 | 0.173172 | standard |
| 7.25417 | 0.174272 | standard |
| 7.59132 | 0.112774 | standard |
| 7.60092 | 0.259359 | standard |
| 7.61086 | 0.217005 | standard |
| 7.62317 | 0.222254 | standard |
| 7.62493 | 0.235946 | standard |
| 7.63269 | 0.117602 | standard |
| 7.63445 | 0.103216 | standard |
| 2.19271 | 0.99966 | standard |
| 2.19448 | 1.00027 | standard |
| 6.80272 | 0.0990018 | standard |
| 6.80448 | 0.258304 | standard |
| 6.80615 | 0.25845 | standard |
| 6.80791 | 0.0990103 | standard |
| 7.24309 | 0.167891 | standard |
| 7.24465 | 0.168005 | standard |
| 7.25211 | 0.173178 | standard |
| 7.25357 | 0.17348 | standard |
| 7.59251 | 0.116134 | standard |
| 7.60112 | 0.264948 | standard |
| 7.60996 | 0.211752 | standard |
| 7.62367 | 0.219892 | standard |
| 7.62513 | 0.231448 | standard |
| 7.63209 | 0.123497 | standard |
| 7.63366 | 0.111091 | standard |
| 2.19281 | 1.0003 | standard |
| 2.19438 | 1.00039 | standard |
| 6.80292 | 0.100334 | standard |
| 6.80448 | 0.255317 | standard |
| 6.80615 | 0.254817 | standard |
| 6.80782 | 0.0981259 | standard |
| 7.24338 | 0.167227 | standard |
| 7.24485 | 0.167322 | standard |
| 7.25192 | 0.1716 | standard |
| 7.25328 | 0.170987 | standard |
| 7.593 | 0.116452 | standard |
| 7.60111 | 0.246474 | standard |
| 7.60957 | 0.207265 | standard |
| 7.62387 | 0.216598 | standard |
| 7.62523 | 0.227204 | standard |
| 7.6319 | 0.125936 | standard |
| 7.63326 | 0.114424 | standard |
| 2.19281 | 0.99969 | standard |
| 2.19438 | 1.0003 | standard |
| 6.80301 | 0.0990633 | standard |
| 6.80458 | 0.256113 | standard |
| 6.80615 | 0.256718 | standard |
| 6.80772 | 0.0990976 | standard |
| 7.24368 | 0.171458 | standard |
| 7.24495 | 0.171168 | standard |
| 7.25171 | 0.171415 | standard |
| 7.25308 | 0.1714 | standard |
| 7.5935 | 0.118856 | standard |
| 7.60122 | 0.258608 | standard |
| 7.60917 | 0.206376 | standard |
| 7.62406 | 0.216818 | standard |
| 7.62533 | 0.226297 | standard |
| 7.6317 | 0.129143 | standard |
| 7.63296 | 0.118949 | standard |
| 2.19291 | 1.00037 | standard |
| 2.19428 | 1.00037 | standard |
| 6.80321 | 0.0999218 | standard |
| 6.80458 | 0.255054 | standard |
| 6.80606 | 0.255054 | standard |
| 6.80742 | 0.0999218 | standard |
| 7.24408 | 0.170334 | standard |
| 7.24524 | 0.170406 | standard |
| 7.25152 | 0.172142 | standard |
| 7.25268 | 0.172008 | standard |
| 7.59429 | 0.12121 | standard |
| 7.60131 | 0.251156 | standard |
| 7.60858 | 0.200481 | standard |
| 7.62436 | 0.211762 | standard |
| 7.62553 | 0.220096 | standard |
| 7.6313 | 0.131653 | standard |
| 7.63247 | 0.122888 | standard |
| 2.19301 | 0.999909 | standard |
| 2.19419 | 1.00036 | standard |
| 6.8035 | 0.097055 | standard |
| 6.80478 | 0.256307 | standard |
| 6.80596 | 0.256957 | standard |
| 6.80713 | 0.0998336 | standard |
| 7.24477 | 0.17187 | standard |
| 7.24574 | 0.171985 | standard |
| 7.25102 | 0.171995 | standard |
| 7.25199 | 0.171962 | standard |
| 7.59548 | 0.125336 | standard |
| 7.60139 | 0.238093 | standard |
| 7.60758 | 0.194658 | standard |
| 7.62485 | 0.206838 | standard |
| 7.62582 | 0.213215 | standard |
| 7.6307 | 0.137598 | standard |
| 7.63167 | 0.131294 | standard |