1,2-Dihydrophthalazin-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03106 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11) | |
| Note 1 | 14?15 | |
| Note 2 | 12?13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,2-Dihydrophthalazin-1-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|
| 12 | 8.025 | 7.796 | 7.461 | 1.649 | 0 |
| 13 | 0 | 7.963 | 1.411 | 8.63 | 0 |
| 14 | 0 | 0 | 8.0 | -0.0 | 0 |
| 15 | 0 | 0 | 0 | 8.334 | 0 |
| 16 | 0 | 0 | 0 | 0 | 8.492 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.94711 | 0.126014 | standard |
| 7.94995 | 0.137166 | standard |
| 7.96197 | 0.305086 | standard |
| 7.97361 | 0.195631 | standard |
| 7.97632 | 0.220383 | standard |
| 7.9916 | 0.170503 | standard |
| 7.99423 | 0.214336 | standard |
| 8.00376 | 0.522696 | standard |
| 8.00642 | 0.43276 | standard |
| 8.01387 | 0.328846 | standard |
| 8.01605 | 0.32178 | standard |
| 8.02615 | 0.289598 | standard |
| 8.02841 | 0.286636 | standard |
| 8.03843 | 0.0935403 | standard |
| 8.04075 | 0.0898559 | standard |
| 8.32567 | 0.33983 | standard |
| 8.32786 | 0.341667 | standard |
| 8.33987 | 0.320102 | standard |
| 8.34209 | 0.316357 | standard |
| 8.49163 | 1.0 | standard |
| 7.66129 | 0.0158841 | standard |
| 7.78498 | 0.0511861 | standard |
| 7.96492 | 0.477725 | standard |
| 8.02963 | 1.0 | standard |
| 8.15723 | 0.17005 | standard |
| 8.23423 | 0.21494 | standard |
| 8.3304 | 0.156399 | standard |
| 8.49165 | 0.618143 | standard |
| 7.76812 | 0.0208371 | standard |
| 7.85381 | 0.0629471 | standard |
| 7.93376 | 0.239025 | standard |
| 7.98223 | 0.590924 | standard |
| 8.01985 | 1.00001 | standard |
| 8.20692 | 0.0758482 | standard |
| 8.26236 | 0.194614 | standard |
| 8.30591 | 0.14745 | standard |
| 8.32783 | 0.154086 | standard |
| 8.3947 | 0.128218 | standard |
| 8.49152 | 0.622966 | standard |
| 7.82118 | 0.0262224 | standard |
| 7.8859 | 0.072973 | standard |
| 7.94373 | 0.225932 | standard |
| 7.99071 | 0.684766 | standard |
| 8.01448 | 1.0 | standard |
| 8.14017 | 0.0269471 | standard |
| 8.17716 | 0.0237951 | standard |
| 8.23062 | 0.0504922 | standard |
| 8.27739 | 0.185888 | standard |
| 8.30765 | 0.153805 | standard |
| 8.33458 | 0.152668 | standard |
| 8.37883 | 0.138031 | standard |
| 8.40314 | 0.110753 | standard |
| 8.43217 | 0.0669901 | standard |
| 8.49162 | 0.640401 | standard |
| 7.83867 | 0.028981 | standard |
| 7.89696 | 0.0773395 | standard |
| 7.94664 | 0.217791 | standard |
| 7.99213 | 0.721541 | standard |
| 8.01257 | 1.0 | standard |
| 8.12618 | 0.0250211 | standard |
| 8.1902 | 0.018454 | standard |
| 8.23839 | 0.043213 | standard |
| 8.28276 | 0.182847 | standard |
| 8.30923 | 0.160947 | standard |
| 8.33245 | 0.143507 | standard |
| 8.37408 | 0.144804 | standard |
| 8.39364 | 0.113301 | standard |
| 8.49163 | 0.651803 | standard |
| 7.85239 | 0.031751 | standard |
| 7.90596 | 0.0820722 | standard |
| 7.94881 | 0.210539 | standard |
| 7.99347 | 0.74146 | standard |
| 8.01084 | 1.00001 | standard |
| 8.11596 | 0.0245071 | standard |
| 8.20017 | 0.0151931 | standard |
| 8.24464 | 0.038269 | standard |
| 8.28715 | 0.181269 | standard |
| 8.31042 | 0.169164 | standard |
| 8.3704 | 0.152114 | standard |
| 8.38658 | 0.118997 | standard |
| 8.49163 | 0.66337 | standard |
| 7.91175 | 0.06343 | standard |
| 7.9284 | 0.0887563 | standard |
| 7.9424 | 0.128123 | standard |
| 7.95832 | 0.217141 | standard |
| 7.98481 | 0.300627 | standard |
| 8.00273 | 1.0 | standard |
| 8.03206 | 0.203249 | standard |
| 8.06891 | 0.0429831 | standard |
| 8.077 | 0.0344363 | standard |
| 8.31628 | 0.285976 | standard |
| 8.35315 | 0.21857 | standard |
| 8.35566 | 0.21851 | standard |
| 8.49163 | 0.841868 | standard |
| 7.93005 | 0.0935192 | standard |
| 7.93889 | 0.113847 | standard |
| 7.95224 | 0.17758 | standard |
| 7.96047 | 0.266071 | standard |
| 7.98011 | 0.23718 | standard |
| 7.98807 | 0.466015 | standard |
| 8.00465 | 0.852184 | standard |
| 8.01178 | 0.779022 | standard |
| 8.02918 | 0.232224 | standard |
| 8.0339 | 0.206947 | standard |
| 8.05362 | 0.06063 | standard |
| 8.05855 | 0.0555169 | standard |
| 8.31883 | 0.344068 | standard |
| 8.32237 | 0.342136 | standard |
| 8.34576 | 0.299573 | standard |
| 8.35026 | 0.296621 | standard |
| 8.49163 | 1.0 | standard |
| 7.93867 | 0.108445 | standard |
| 7.94426 | 0.123316 | standard |
| 7.95666 | 0.201555 | standard |
| 7.96126 | 0.280229 | standard |
| 7.97743 | 0.200532 | standard |
| 7.98268 | 0.294788 | standard |
| 7.99093 | 0.216178 | standard |
| 8.00412 | 0.649483 | standard |
| 8.00964 | 0.716316 | standard |
| 8.02771 | 0.254104 | standard |
| 8.03105 | 0.245944 | standard |
| 8.04592 | 0.0737881 | standard |
| 8.0494 | 0.0695671 | standard |
| 8.32206 | 0.345 | standard |
| 8.32506 | 0.344149 | standard |
| 8.34288 | 0.312425 | standard |
| 8.34626 | 0.308387 | standard |
| 8.49163 | 1.0 | standard |
| 7.94374 | 0.117404 | standard |
| 7.94759 | 0.130557 | standard |
| 7.96175 | 0.296143 | standard |
| 7.97533 | 0.1961 | standard |
| 7.97893 | 0.237442 | standard |
| 7.9894 | 0.148252 | standard |
| 7.99293 | 0.207755 | standard |
| 8.00396 | 0.563928 | standard |
| 8.0077 | 0.467193 | standard |
| 8.012 | 0.406814 | standard |
| 8.01471 | 0.36898 | standard |
| 8.02678 | 0.277502 | standard |
| 8.0294 | 0.272968 | standard |
| 8.04144 | 0.0849009 | standard |
| 8.04414 | 0.0811736 | standard |
| 8.3242 | 0.343498 | standard |
| 8.32676 | 0.345601 | standard |
| 8.34105 | 0.316515 | standard |
| 8.34378 | 0.312301 | standard |
| 8.49163 | 1.0 | standard |
| 7.94711 | 0.126014 | standard |
| 7.94995 | 0.137166 | standard |
| 7.96197 | 0.305089 | standard |
| 7.97361 | 0.195632 | standard |
| 7.97632 | 0.220387 | standard |
| 7.9916 | 0.170501 | standard |
| 7.99423 | 0.214336 | standard |
| 8.00376 | 0.522702 | standard |
| 8.00642 | 0.432765 | standard |
| 8.01387 | 0.328851 | standard |
| 8.01605 | 0.321785 | standard |
| 8.02615 | 0.289599 | standard |
| 8.02841 | 0.286637 | standard |
| 8.03843 | 0.0935403 | standard |
| 8.04075 | 0.0898559 | standard |
| 8.32567 | 0.339832 | standard |
| 8.32786 | 0.341669 | standard |
| 8.33987 | 0.320104 | standard |
| 8.34209 | 0.316359 | standard |
| 8.49163 | 1.0 | standard |
| 7.94939 | 0.132775 | standard |
| 7.95164 | 0.143817 | standard |
| 7.96208 | 0.317733 | standard |
| 7.97231 | 0.196045 | standard |
| 7.97442 | 0.21281 | standard |
| 7.99306 | 0.195881 | standard |
| 7.99514 | 0.22589 | standard |
| 8.00352 | 0.496898 | standard |
| 8.00558 | 0.42552 | standard |
| 8.01514 | 0.293092 | standard |
| 8.01712 | 0.292026 | standard |
| 8.02575 | 0.298049 | standard |
| 8.02772 | 0.295569 | standard |
| 8.03645 | 0.102215 | standard |
| 8.03828 | 0.0989175 | standard |
| 8.32675 | 0.336328 | standard |
| 8.32872 | 0.339236 | standard |
| 8.33893 | 0.31924 | standard |
| 8.3409 | 0.316268 | standard |
| 8.49163 | 1.0 | standard |
| 7.9504 | 0.137018 | standard |
| 7.95232 | 0.146833 | standard |
| 7.96221 | 0.315974 | standard |
| 7.97181 | 0.195264 | standard |
| 7.97373 | 0.209616 | standard |
| 7.99364 | 0.20382 | standard |
| 7.99553 | 0.230491 | standard |
| 8.00342 | 0.485634 | standard |
| 8.0053 | 0.421582 | standard |
| 8.01574 | 0.283978 | standard |
| 8.01752 | 0.284155 | standard |
| 8.02564 | 0.30038 | standard |
| 8.0275 | 0.297883 | standard |
| 8.03563 | 0.10478 | standard |
| 8.03742 | 0.101378 | standard |
| 8.32724 | 0.337832 | standard |
| 8.32902 | 0.34061 | standard |
| 8.33863 | 0.321725 | standard |
| 8.34041 | 0.31889 | standard |
| 8.49163 | 1.0 | standard |
| 7.95119 | 0.139813 | standard |
| 7.95291 | 0.148781 | standard |
| 7.96222 | 0.319873 | standard |
| 7.97131 | 0.19561 | standard |
| 7.97303 | 0.207876 | standard |
| 7.99412 | 0.212321 | standard |
| 7.99582 | 0.235719 | standard |
| 8.00332 | 0.477763 | standard |
| 8.005 | 0.420892 | standard |
| 8.01624 | 0.278011 | standard |
| 8.01782 | 0.278825 | standard |
| 8.02562 | 0.309071 | standard |
| 8.02719 | 0.30735 | standard |
| 8.03482 | 0.107416 | standard |
| 8.03656 | 0.103857 | standard |
| 8.32762 | 0.335046 | standard |
| 8.32933 | 0.337788 | standard |
| 8.33832 | 0.320137 | standard |
| 8.34003 | 0.317331 | standard |
| 8.49163 | 1.0 | standard |
| 7.95244 | 0.141311 | standard |
| 7.95402 | 0.149602 | standard |
| 7.96219 | 0.324237 | standard |
| 7.97038 | 0.191686 | standard |
| 7.97196 | 0.201435 | standard |
| 7.99494 | 0.226964 | standard |
| 7.99636 | 0.245626 | standard |
| 8.00313 | 0.464221 | standard |
| 8.00452 | 0.418245 | standard |
| 8.01711 | 0.26275 | standard |
| 8.01854 | 0.264519 | standard |
| 8.02538 | 0.309202 | standard |
| 8.02689 | 0.306109 | standard |
| 8.03373 | 0.113881 | standard |
| 8.03517 | 0.110606 | standard |
| 8.32831 | 0.338473 | standard |
| 8.32973 | 0.340931 | standard |
| 8.33781 | 0.321703 | standard |
| 8.33931 | 0.319519 | standard |
| 8.49163 | 1.0 | standard |
| 7.95306 | 0.145504 | standard |
| 7.9544 | 0.152832 | standard |
| 7.96235 | 0.324035 | standard |
| 7.9701 | 0.194567 | standard |
| 7.97145 | 0.202854 | standard |
| 7.99528 | 0.232014 | standard |
| 7.99661 | 0.24899 | standard |
| 8.00302 | 0.457057 | standard |
| 8.00433 | 0.414721 | standard |
| 8.01737 | 0.252201 | standard |
| 8.01887 | 0.254474 | standard |
| 8.02535 | 0.310844 | standard |
| 8.02673 | 0.310861 | standard |
| 8.03321 | 0.114372 | standard |
| 8.03471 | 0.110799 | standard |
| 8.3286 | 0.338395 | standard |
| 8.32994 | 0.340795 | standard |
| 8.3376 | 0.322147 | standard |
| 8.33902 | 0.320065 | standard |
| 8.49163 | 1.0 | standard |
| 7.95355 | 0.146958 | standard |
| 7.9548 | 0.153844 | standard |
| 7.96234 | 0.330321 | standard |
| 7.9697 | 0.194408 | standard |
| 7.97095 | 0.201697 | standard |
| 7.99557 | 0.237397 | standard |
| 7.99681 | 0.252808 | standard |
| 8.00291 | 0.447136 | standard |
| 8.00422 | 0.407571 | standard |
| 8.01779 | 0.253123 | standard |
| 8.01905 | 0.255195 | standard |
| 8.02536 | 0.316325 | standard |
| 8.02658 | 0.314928 | standard |
| 8.03283 | 0.118934 | standard |
| 8.0341 | 0.115756 | standard |
| 8.32883 | 0.335754 | standard |
| 8.33015 | 0.337655 | standard |
| 8.3374 | 0.323305 | standard |
| 8.33873 | 0.321323 | standard |
| 8.49163 | 1.0 | standard |
| 7.95568 | 0.158104 | standard |
| 7.9566 | 0.162248 | standard |
| 7.96242 | 0.341503 | standard |
| 7.96817 | 0.188156 | standard |
| 7.96909 | 0.19219 | standard |
| 7.99683 | 0.266235 | standard |
| 7.99765 | 0.277185 | standard |
| 8.00246 | 0.426801 | standard |
| 8.00336 | 0.40067 | standard |
| 8.01935 | 0.234356 | standard |
| 8.02027 | 0.236737 | standard |
| 8.02515 | 0.321795 | standard |
| 8.02612 | 0.317782 | standard |
| 8.03091 | 0.127297 | standard |
| 8.03198 | 0.1239 | standard |
| 8.33 | 0.335425 | standard |
| 8.33092 | 0.337383 | standard |
| 8.33651 | 0.327781 | standard |
| 8.33758 | 0.325535 | standard |
| 8.49163 | 1.0 | standard |