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
-2.7653 -2.6040 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 0.5990 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 0.6825 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 -0.7537 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -0.3143 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 0.8709 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -1.4205 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -1.4562 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -0.8984 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 0.1491 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 -0.3417 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 2.0885 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -0.5926 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 -0.6921 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2580 -0.0651 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -0.1645 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 0.8897 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 2.0922 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 1.5825 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1082 0.3487 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 1.2826 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 -2.5417 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 -1.2691 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 3.0196 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -0.7578 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -0.9304 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 0.1570 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 0.0010 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6013 0.9249 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3166 3.0377 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5263 2.1574 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 2.3111 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9367 1.0241 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -0.7155 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8850 0.9447 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 0.5510 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 3 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 23 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
2-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-3-one
4.2 InChl
InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18-16/h3-11,18H,1-2H3
4.3 InChlKey
QHKZIUJTLUGSEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3N2
4.5 lsomeric SMILES
-
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
