3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
8.3371 -1.7640 -0.3627 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 1.0792 -1.2482 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 1.0522 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 -1.4072 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -0.3341 0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8546 -0.4170 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 3.2634 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 2.0108 0.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 -1.2650 -0.8255 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 -2.4874 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4327 0.8741 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 2.1239 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 0.9752 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 -0.2562 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 -0.3107 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 0.8892 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 2.1491 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 1.6317 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8465 1.0234 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 -0.6622 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7598 3.1450 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 0.0635 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -1.7186 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0449 -1.0372 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -0.2642 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 -2.0463 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5553 -2.6264 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5233 -1.3189 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9600 -2.3654 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -1.2502 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 3.1092 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 2.7112 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 1.4640 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 1.1702 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5466 1.4792 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 -1.0532 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 4.0665 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -2.2938 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 -0.5207 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5202 0.3126 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 -2.8712 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 -2.6661 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 -3.4376 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 -2.8113 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0519 -3.2263 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 21 2 0 0 0 0
8 16 2 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 29 2 0 0 0 0
24 39 1 0 0 0 0
25 28 2 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine
4.2 InChl
InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25)
4.3 InChlKey
YBTGTVGEKMZEQX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCCN4C=CN=N4
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
