3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.1186 -1.8768 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -1.8397 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -0.1537 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 0.1659 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 0.1838 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 0.4289 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -0.8329 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 0.7576 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 1.0726 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 0.3738 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 0.2559 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0483 0.9177 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 -1.5416 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -1.3003 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 0.6717 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 0.5539 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 1.5761 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -0.9991 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 1.4306 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6029 0.1555 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 -0.1791 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 2.1374 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 0.3072 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 0.0975 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 0.9652 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1129 0.7014 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8483 1.9096 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 -2.3194 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5638 -1.7827 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2926 -1.5920 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 0.8316 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 0.6214 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -2.8284 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 2.5634 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 -1.9815 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 2.3143 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6859 0.0711 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C18H17NO/c1-12(2)14-9-7-13(8-10-14)11-16-15-5-3-4-6-17(15)19-18(16)20/h3-12H,1-2H3,(H,19,20)/b16-11-
4.3 InChlKey
IRQQWCZKCUQNSO-WJDWOHSUSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O
4.5 lsomeric SMILES
CC(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
