3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
2.0520 -2.9823 -1.0865 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 1.5683 2.6258 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 1.9536 2.2053 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 -0.0066 1.7923 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 -2.2615 -0.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -0.3402 -0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 1.8384 -0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -0.0949 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5185 -0.8564 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 1.2900 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 1.5884 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 0.9937 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 1.7590 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -3.0591 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -0.6573 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 2.0850 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 2.0045 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -3.4314 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 2.3377 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9961 0.1606 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 1.5333 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6161 1.3291 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 2.5835 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 2.7501 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -4.1088 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -4.2712 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 -3.7055 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 -2.7294 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 -2.5799 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -3.9963 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -1.7236 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 3.1624 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 1.8825 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 2.4775 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 -0.2693 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6462 2.1792 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 2.9043 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 3.2008 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -4.4766 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -4.7771 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -3.6820 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
13 19 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
18 25 2 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
4.2 InChl
InChI=1S/C20H14F3N3S/c21-20(22,23)16-9-3-1-7-14(16)19-25-17-10-4-2-8-15(17)18(26-19)24-12-13-6-5-11-27-13/h1-11H,12H2,(H,24,25,26)
4.3 InChlKey
QBDAEJRHUCSSPR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4)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
