3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.1150 -1.8686 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 -1.8343 0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 -0.1315 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 0.4209 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 0.1789 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -0.8342 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 1.0637 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 -1.2965 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 0.7521 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 1.5609 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 0.1666 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 -1.0010 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 0.4975 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 0.7204 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 0.2028 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0442 0.4255 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 1.4148 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 0.1463 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 -0.9944 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9516 0.4100 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 2.1220 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -2.8176 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 2.5431 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 -1.9783 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 0.5253 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 0.9179 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 0.0179 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5389 0.3936 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 2.2928 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6897 0.0612 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.4431 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6598 -1.3917 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 -1.8586 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 1.4609 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -0.1675 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0084 0.3753 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
4.3 InChlKey
UAKWLVYMKBWHMX-PTNGSMBKSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O
4.5 lsomeric SMILES
CN(C)C1=CC=C(C=C1)/C=C\2/C3=CC=CC=C3NC2=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
