3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-7.7622 -1.6354 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 2.4795 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 0.4140 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8969 -0.2705 0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 0.1438 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 -0.4371 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9676 0.9090 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 -1.1798 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 0.9976 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 0.7454 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 0.8526 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 0.9889 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2400 -0.6033 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 1.4191 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 1.1848 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3366 1.3211 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 0.9035 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 -0.5510 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 1.7654 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7518 -0.9606 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 1.3384 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -1.4770 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1168 -2.2891 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 -2.8287 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -3.2307 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -1.1834 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9813 0.1867 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 1.9086 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 0.2325 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 -1.7814 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -1.8661 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 1.3246 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 1.7336 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 0.6894 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4989 0.9087 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 0.1966 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 1.2600 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 1.4980 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 2.8321 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6170 0.0707 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 -1.2123 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1559 -2.5973 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -3.5813 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -4.2875 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde
4.2 InChl
InChI=1S/C20H19N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,13-14H,9-12H2,(H,21,25)/b18-13+
4.3 InChlKey
ZNFJBJDODKHWED-QGOAFFKASA-N
4.4 Canonical SMILES
C1CN(CCN1C=O)C2=CC=C(C=C2)C=C3C4=CC=CC=C4NC3=O
4.5 lsomeric SMILES
C1CN(CCN1C=O)C2=CC=C(C=C2)/C=C/3\C4=CC=CC=C4NC3=O
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
