3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-7.0633 -1.7058 1.0909 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2933 -1.5605 -1.0661 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8238 -2.9155 -0.2242 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 2.4670 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 1.0255 0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -1.3145 0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 -2.6388 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 -0.2559 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 -0.2212 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 1.3904 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 -1.5264 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 2.1140 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 0.6640 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 2.4787 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 0.9002 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 1.0258 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 2.8405 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4303 1.4565 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 -1.6015 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 -0.5787 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8938 0.7960 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4477 1.4385 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 0.4568 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4938 -0.4564 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4017 0.4209 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -0.5607 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 -2.4724 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 -1.6666 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 1.7434 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -0.1759 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.0530 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 1.8924 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 0.4580 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 3.6888 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2585 -2.5699 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4570 1.6864 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 2.2146 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 0.4587 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 -0.5466 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 0.4239 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -1.3327 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 -3.3723 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 9 2 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 19 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
4.2 InChl
InChI=1S/C21H14F3N3O/c22-21(23,24)14-5-9-16(10-6-14)28-17-11-7-15(8-12-17)27-20-18-3-1-2-4-19(18)25-13-26-20/h1-13H,(H,25,26,27)
4.3 InChlKey
CAIODVXPWNFDFE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=C(C=C4)C(F)(F)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
