3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-2.0465 -1.6129 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 0.2541 2.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8911 0.0331 1.8481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 0.3230 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 0.4251 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 0.0847 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 0.2337 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 0.6475 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 0.7466 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 0.4143 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 -0.0697 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 -0.3804 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.2612 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 0.0215 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 1.9961 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 -0.2593 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 2.1171 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 0.9894 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -2.6238 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -3.6012 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 0.7750 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -0.1295 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 0.5986 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 -0.2542 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 0.3279 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 -0.0936 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 2.8872 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 -1.1265 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 3.0894 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 1.0840 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 -2.1888 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 -3.1465 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 -4.3999 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 -4.0481 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -3.0888 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 7 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 22 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 1 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 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 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C17H15NO2/c1-2-20-16-10-6-3-7-12(16)11-14-13-8-4-5-9-15(13)18-17(14)19/h3-11H,2H2,1H3,(H,18,19)/b14-11-
4.3 InChlKey
MEZFKCPUSMBMAY-KAMYIIQDSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1C=C2C3=CC=CC=C3NC2=O
4.5 lsomeric SMILES
CCOC1=CC=CC=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
