2-(4-Fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 600.01(MHz) | ||||||||||
| RMSD of the fit | 0.08997 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3 | ||||||||||
| Note 1 | 22,23 missing | ||||||||||
| Note 2 | 18,19?20,21 | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(4-Fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.105 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.105 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.105 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.13 | 1.5 | 8.659 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.13 | 0 | 8.659 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.307 | 1.5 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.307 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.292 | 13.36 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.294 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666044 | standard |
| 7.11565 | 0.0941782 | standard |
| 7.11798 | 0.0968215 | standard |
| 7.12989 | 0.200649 | standard |
| 7.14166 | 0.115892 | standard |
| 7.14401 | 0.106855 | standard |
| 7.296 | 0.158388 | standard |
| 7.30478 | 0.171652 | standard |
| 7.31018 | 0.156399 | standard |
| 7.31898 | 0.139187 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666679 | standard |
| 6.85957 | 0.0368551 | standard |
| 7.12797 | 0.311205 | standard |
| 7.17989 | 0.313058 | standard |
| 7.25969 | 0.29724 | standard |
| 7.30767 | 0.362238 | standard |
| 7.53215 | 0.0494891 | standard |
| 7.63322 | 0.00573412 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.667437 | standard |
| 6.95978 | 0.049394 | standard |
| 7.10883 | 0.199985 | standard |
| 7.13219 | 0.219506 | standard |
| 7.21882 | 0.398851 | standard |
| 7.30309 | 0.244861 | standard |
| 7.35798 | 0.103517 | standard |
| 7.44841 | 0.06906 | standard |
| 7.50755 | 0.00669712 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666708 | standard |
| 7.00713 | 0.0588701 | standard |
| 7.11715 | 0.198423 | standard |
| 7.1344 | 0.198278 | standard |
| 7.23173 | 0.296558 | standard |
| 7.30083 | 0.220345 | standard |
| 7.34207 | 0.113432 | standard |
| 7.40885 | 0.0839206 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666195 | standard |
| 7.02234 | 0.0626266 | standard |
| 7.03528 | 0.055154 | standard |
| 7.11964 | 0.198511 | standard |
| 7.13489 | 0.192274 | standard |
| 7.19761 | 0.189055 | standard |
| 7.21538 | 0.190278 | standard |
| 7.24109 | 0.231374 | standard |
| 7.30039 | 0.213718 | standard |
| 7.33697 | 0.117718 | standard |
| 7.39617 | 0.0898074 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666555 | standard |
| 7.03425 | 0.0659004 | standard |
| 7.04659 | 0.05892 | standard |
| 7.12149 | 0.198788 | standard |
| 7.13506 | 0.187968 | standard |
| 7.19123 | 0.172141 | standard |
| 7.20497 | 0.154307 | standard |
| 7.24736 | 0.21116 | standard |
| 7.30027 | 0.208756 | standard |
| 7.33303 | 0.121666 | standard |
| 7.38622 | 0.0948563 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666021 | standard |
| 7.08489 | 0.0822123 | standard |
| 7.09169 | 0.0797595 | standard |
| 7.12787 | 0.200364 | standard |
| 7.16286 | 0.135249 | standard |
| 7.16984 | 0.119945 | standard |
| 7.27525 | 0.176556 | standard |
| 7.30161 | 0.186742 | standard |
| 7.31768 | 0.141982 | standard |
| 7.34415 | 0.120652 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.665687 | standard |
| 7.10058 | 0.088144 | standard |
| 7.10519 | 0.0880904 | standard |
| 7.12912 | 0.200708 | standard |
| 7.15252 | 0.125324 | standard |
| 7.15723 | 0.113032 | standard |
| 7.28539 | 0.167224 | standard |
| 7.30296 | 0.179109 | standard |
| 7.31367 | 0.149275 | standard |
| 7.33129 | 0.129916 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666412 | standard |
| 7.10823 | 0.0911323 | standard |
| 7.11172 | 0.092438 | standard |
| 7.12959 | 0.200904 | standard |
| 7.14716 | 0.120497 | standard |
| 7.15069 | 0.109928 | standard |
| 7.29063 | 0.162838 | standard |
| 7.30381 | 0.175654 | standard |
| 7.31181 | 0.153049 | standard |
| 7.32502 | 0.134602 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.665801 | standard |
| 7.11273 | 0.0928559 | standard |
| 7.11552 | 0.095145 | standard |
| 7.12979 | 0.200969 | standard |
| 7.14387 | 0.117586 | standard |
| 7.14669 | 0.107997 | standard |
| 7.29384 | 0.160077 | standard |
| 7.30439 | 0.173469 | standard |
| 7.31079 | 0.155081 | standard |
| 7.32136 | 0.13723 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.664392 | standard |
| 7.11565 | 0.0940851 | standard |
| 7.11798 | 0.0967245 | standard |
| 7.12989 | 0.200452 | standard |
| 7.14166 | 0.115778 | standard |
| 7.14401 | 0.106749 | standard |
| 7.296 | 0.158231 | standard |
| 7.30478 | 0.171483 | standard |
| 7.31018 | 0.156246 | standard |
| 7.31898 | 0.13905 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.665726 | standard |
| 7.11775 | 0.0948586 | standard |
| 7.11975 | 0.0979582 | standard |
| 7.12993 | 0.200943 | standard |
| 7.14001 | 0.114575 | standard |
| 7.14203 | 0.105816 | standard |
| 7.29761 | 0.15685 | standard |
| 7.30514 | 0.17039 | standard |
| 7.30973 | 0.157594 | standard |
| 7.31728 | 0.140272 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.665532 | standard |
| 7.11864 | 0.094974 | standard |
| 7.12052 | 0.0984859 | standard |
| 7.12998 | 0.20105 | standard |
| 7.13935 | 0.113767 | standard |
| 7.14123 | 0.105748 | standard |
| 7.29815 | 0.156328 | standard |
| 7.30518 | 0.169929 | standard |
| 7.3095 | 0.157589 | standard |
| 7.31654 | 0.140546 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.664991 | standard |
| 7.1194 | 0.095927 | standard |
| 7.12114 | 0.098757 | standard |
| 7.13002 | 0.201131 | standard |
| 7.13882 | 0.113532 | standard |
| 7.14059 | 0.10491 | standard |
| 7.29876 | 0.155679 | standard |
| 7.30535 | 0.169619 | standard |
| 7.30932 | 0.159555 | standard |
| 7.31592 | 0.14195 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.666207 | standard |
| 7.12057 | 0.0959492 | standard |
| 7.12213 | 0.0997565 | standard |
| 7.13002 | 0.201238 | standard |
| 7.13785 | 0.112677 | standard |
| 7.13942 | 0.10445 | standard |
| 7.29972 | 0.155126 | standard |
| 7.30558 | 0.169452 | standard |
| 7.3091 | 0.159451 | standard |
| 7.31497 | 0.14211 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.664309 | standard |
| 7.12111 | 0.0962337 | standard |
| 7.12259 | 0.0998662 | standard |
| 7.13007 | 0.200753 | standard |
| 7.13749 | 0.112115 | standard |
| 7.13897 | 0.104258 | standard |
| 7.30007 | 0.154868 | standard |
| 7.30562 | 0.169089 | standard |
| 7.30896 | 0.15958 | standard |
| 7.31452 | 0.142543 | standard |
| 1.98858 | 1.0 | standard |
| 3.29318 | 0.665097 | standard |
| 7.12153 | 0.0959896 | standard |
| 7.12294 | 0.100404 | standard |
| 7.13007 | 0.200976 | standard |
| 7.13714 | 0.112215 | standard |
| 7.13854 | 0.103974 | standard |
| 7.3004 | 0.153902 | standard |
| 7.30567 | 0.168002 | standard |
| 7.30891 | 0.159179 | standard |
| 7.31419 | 0.142413 | standard |
| 1.98858 | 1.0 | standard |
| 3.29313 | 0.661173 | standard |
| 7.1236 | 0.09837 | standard |
| 7.12467 | 0.102143 | standard |
| 7.13011 | 0.200711 | standard |
| 7.13552 | 0.109308 | standard |
| 7.13659 | 0.103027 | standard |
| 7.30199 | 0.153453 | standard |
| 7.30606 | 0.168384 | standard |
| 7.30843 | 0.162549 | standard |
| 7.3125 | 0.145534 | standard |