3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-7.0517 -0.4518 -0.8079 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 2.3697 1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 1.4252 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 3.6810 -0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 1.9267 0.8193 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -1.8168 0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 1.2976 -0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 0.2551 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -0.1548 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 -0.5136 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 0.9122 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 1.5392 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 0.0569 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 -1.0801 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 -2.1729 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 -1.3348 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 0.8580 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -1.1867 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 -1.4032 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 -3.4501 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1935 -0.3226 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -2.4738 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -3.5958 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 2.7436 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 2.8920 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 2.8267 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -2.1878 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 1.7073 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -0.3609 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7735 -2.3187 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -4.3199 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -2.6159 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -4.5889 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 3.2008 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 2.3338 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1487 3.9481 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 2.5359 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 2 0 0 0 0
6 15 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 25 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
4.2 InChl
InChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-12-4-2-3-5-13(12)20-17(16)15-11-7-6-10(19)8-14(11)21-18(15)24/h2-8,21,24H,1H3/b22-16+
4.3 InChlKey
HUDSYNWJCPDHLL-CJLVFECKSA-N
4.4 Canonical SMILES
CC(=O)ON=C1C2=CC=CC=C2N=C1C3=C(NC4=C3C=CC(=C4)Br)O
4.5 lsomeric SMILES
CC(=O)O/N=C/1\C2=CC=CC=C2N=C1C3=C(NC4=C3C=CC(=C4)Br)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
