3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
6.0126 -2.9875 0.0691 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 -2.4037 1.2488 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 -0.2790 -0.2733 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 -0.9112 -1.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 3.0894 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 1.7759 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -0.5621 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 1.9475 2.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 0.7677 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 -0.4579 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 0.5272 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 1.9908 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 0.5352 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 -0.2394 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 0.8384 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 -0.1807 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -1.6166 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 -0.3266 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 -1.5516 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 -1.2034 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 0.7127 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 -1.2153 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9975 0.7005 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -0.2636 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 1.3131 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 2.5873 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 1.7843 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 -2.5740 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 -0.2647 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 1.4713 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -1.9660 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 1.4481 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -1.3455 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 12 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 25 3 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
13 16 2 3 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 30 1 0 0 0 0
22 24 2 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
4.2 InChl
InChI=1S/C17H8Cl3N3O2/c18-8-1-3-10(13(20)5-8)15(24)12(7-21)16-22-14-6-9(19)2-4-11(14)17(25)23-16/h1-6,24H,(H,22,23,25)
4.3 InChlKey
HVJSIEVASHGLBF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1Cl)N=C(NC2=O)C(=C(C3=C(C=C(C=C3)Cl)Cl)O)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
