3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
5.8623 -0.2519 -2.3561 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 -0.1587 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -0.3439 0.7325 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 3.3790 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 1.9865 0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -1.0774 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 1.0076 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 2.2959 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 0.9235 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 -0.1177 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 0.0354 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.4201 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 1.3059 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 -0.8569 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 -0.3847 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -1.8439 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2165 3.1655 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 -0.8945 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 -2.3540 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 -1.8793 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 -1.1117 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -2.5032 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6442 -2.7416 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -1.1195 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 3.4043 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 -0.9103 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 1.5136 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9588 -1.9662 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 0.3729 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -2.2230 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 4.0420 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0983 -3.1206 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3995 -2.2873 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -3.3228 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0215 -3.7576 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3605 -1.9531 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 21 2 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 17 2 0 0 0 0
5 9 2 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide
4.2 InChl
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
4.3 InChlKey
HTUBKQUPEREOGA-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
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
