3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
3.3993 -0.5062 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 -0.9973 1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 -0.1496 -1.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2030 0.2725 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 0.5061 -1.2075 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 -0.8409 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 -0.5692 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4792 0.7968 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 -1.8979 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -1.6133 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -0.1416 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 0.1558 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3496 -1.3284 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 -1.0552 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 -0.8442 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 -3.0139 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 0.5000 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0065 1.6275 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 1.3034 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8538 2.2331 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -2.4440 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 -3.2868 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4159 -0.0738 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 2.0094 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3718 0.8559 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5394 1.0270 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 2.1542 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0581 1.8544 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0894 3.4662 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 1.0917 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 -2.0871 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 -0.8259 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -1.8406 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.1827 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -3.6801 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 -0.1285 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 1.8902 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 1.4793 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -2.7170 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2521 -0.9673 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -4.1554 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3371 2.7269 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9446 0.6822 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 0.7942 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6962 2.7983 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0585 2.2648 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1222 3.8159 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9204 3.2790 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4152 4.2634 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 7 2 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 31 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 23 2 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 34 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 35 1 0 0 0 0
17 26 1 0 0 0 0
17 36 1 0 0 0 0
18 27 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
4.2 InChl
InChI=1S/C24H20N2O3/c1-17-7-5-9-19(13-17)16-29-21-12-6-8-18(14-21)15-22-23(27)25-26(24(22)28)20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H,25,27)/b22-15+
4.3 InChlKey
ITMLWGWTDWJSRZ-PXLXIMEGSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)COC2=CC=CC(=C2)C=C3C(=O)NN(C3=O)C4=CC=CC=C4
4.5 lsomeric SMILES
CC1=CC(=CC=C1)COC2=CC=CC(=C2)/C=C/3\C(=O)NN(C3=O)C4=CC=CC=C4
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
