3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
-5.8608 -3.1194 -0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -1.0133 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 1.1895 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.0854 3.4953 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -0.0693 -3.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -0.5135 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 0.8658 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -1.1286 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 1.7036 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -0.2960 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 1.1330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 0.0405 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -2.5363 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -0.9680 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 3.0999 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 2.0496 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 -0.1444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.1470 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 -2.3651 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 3.9588 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 3.4350 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -0.2367 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 -0.2309 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 -0.4153 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 -0.4097 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7944 -0.5019 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 -0.1532 2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 -0.1417 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 -1.9923 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 -3.1645 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1455 -0.4007 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 3.5282 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 1.7043 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 -4.2320 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 5.0341 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 4.1025 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 -0.4894 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -0.4795 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8716 -0.6411 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 7 1 0 0 0 0
3 12 2 0 0 0 0
4 27 3 0 0 0 0
5 28 3 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 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 24 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-chloro-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
4.2 InChl
InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
4.3 InChlKey
BVFLHOOKHPFDCT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(C=CC(=C3)Cl)C4=C2N=C(N4)C5=C(C=CC=C5C#N)C#N
4.5 lsomeric SMILES
-
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
