3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-4.0630 -1.1328 -0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 -0.5218 1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.9607 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 1.9812 0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -0.9187 1.6451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 0.8723 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 0.0572 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 0.7019 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 1.8897 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 0.1996 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 0.7828 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 0.0608 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.6251 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 -0.4446 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 -1.2479 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 2.9584 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 0.4546 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 0.2429 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 -0.9414 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 0.1446 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0073 -0.5465 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 -1.7097 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 -3.2181 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 2.7507 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 1.2314 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 -1.3129 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -1.4071 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -2.0675 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -1.4121 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 2.5391 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 3.6845 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 3.4994 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 0.9874 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5658 -1.4735 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 0.4411 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 -0.7745 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8930 -1.3704 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9358 -1.3932 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -3.6925 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -3.5691 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 -3.5474 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 19 2 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
4.2 InChl
InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-
4.3 InChlKey
PMUJUSJUVIXDQC-LCYFTJDESA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C1C)C=C2C3=CC=CC=C3NC2=O)C
4.5 lsomeric SMILES
CCOC(=O)C1=C(NC(=C1C)/C=C\2/C3=CC=CC=C3NC2=O)C
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
