3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-2.9715 -2.9229 0.2545 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3759 -0.9661 -0.5259 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -1.5285 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 -0.0885 1.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2082 -1.2573 0.3914 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 3.4194 1.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 2.3678 -1.8227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -0.6750 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 0.6816 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 0.8920 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 -0.3183 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -1.2395 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 1.5175 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 -2.6520 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 2.1132 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -0.6038 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 -0.3908 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 0.9668 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 3.2192 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -1.8974 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 2.2799 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -2.9174 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 2.5771 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -3.2479 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 -2.8202 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 -2.9395 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 1.6232 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 4.1350 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -1.0073 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -2.3266 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -3.8042 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 -2.5066 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -3.2228 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 4.3226 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 2.6629 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 21 3 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
17 18 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methylindole-2-carboxylate
4.2 InChl
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
4.3 InChlKey
CXJCGSPAPOTTSF-VURMDHGXSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C2=C(N1C)C(=C(C=C2)Cl)Cl)C(=CN)C#N
4.5 lsomeric SMILES
CCOC(=O)C1=C(C2=C(N1C)C(=C(C=C2)Cl)Cl)/C(=C\N)/C#N
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
