3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-6.3835 2.1855 0.2594 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 3.5601 0.2343 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0292 -0.7871 0.0960 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 0.0985 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 0.7633 -1.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -0.5721 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 0.4870 -0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 -2.4909 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 -2.3129 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -0.9113 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -0.2249 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 0.1805 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 0.8597 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -1.1474 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 0.4735 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1012 0.0582 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -0.3244 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 -0.9558 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 1.4550 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 -0.3712 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6853 -0.9731 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 1.0771 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -2.9988 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -0.1827 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 1.8425 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7523 1.2116 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 -1.8712 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 -1.0213 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 0.1358 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -1.1249 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.1079 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 -0.1248 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 1.0415 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 1.8026 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4759 -1.2194 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2083 -0.6053 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -1.8779 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6630 1.5387 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1063 2.2227 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 1.7241 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8274 -0.4266 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4756 0.3294 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3587 -1.3519 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 1.5789 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -4.0776 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
8 23 1 0 0 0 0
9 21 1 0 0 0 0
9 23 2 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C17H19BrClFN4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3
4.3 InChlKey
WKUMTSOYOFGRSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)Br)F
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
