3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.4777 1.8324 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -1.5399 -1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 1.5620 -1.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0721 -0.2305 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 0.1062 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 0.6837 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5463 1.2769 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -0.4796 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -1.1970 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 -0.0885 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 0.6717 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -1.2272 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 -0.6333 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.3018 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 0.8326 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -0.2476 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 1.2182 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 0.6783 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -2.9168 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 2.3042 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -1.3238 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -1.9150 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 1.3848 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -1.9756 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9175 -0.3477 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 1.2613 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -0.6632 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 1.9392 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4883 0.9788 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 -3.1177 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -3.5091 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -3.2141 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 6 1 0 0 0 0
3 7 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 9 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 10 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C16H13NO2/c1-19-15-9-5-2-6-11(15)10-13-12-7-3-4-8-14(12)17-16(13)18/h2-10H,1H3,(H,17,18)/b13-10-
4.3 InChlKey
NEQZEVOPIKSAJP-RAXLEYEMSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C=C2C3=CC=CC=C3NC2=O
4.5 lsomeric SMILES
COC1=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
