3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-1.5216 0.2581 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -0.4273 0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 1.1968 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2669 -1.2169 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 1.9367 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 0.5959 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 2.1948 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -1.0915 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -0.0599 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 2.9882 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 -1.1358 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -1.1230 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 3.5248 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 4.3079 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 4.5761 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2474 -0.9261 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -2.3604 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1588 -1.1916 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1825 -1.1199 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 -1.9560 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -3.3903 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8773 -3.1882 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -1.2305 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -1.1619 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -1.6048 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -1.6560 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 0.9408 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 2.8236 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 3.7616 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 5.1231 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4494 5.6035 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 0.0190 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -2.5472 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 -1.2032 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 -1.0745 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1620 -1.7997 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -4.3492 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 -3.9900 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -1.2742 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 -1.1513 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 27 1 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 9 2 0 0 0 0
4 23 2 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-N-(pyridin-4-ylmethyl)quinazolin-4-amine
4.2 InChl
InChI=1S/C20H16N4/c1-2-6-16(7-3-1)19-23-18-9-5-4-8-17(18)20(24-19)22-14-15-10-12-21-13-11-15/h1-13H,14H2,(H,22,23,24)
4.3 InChlKey
PJZIQCMPDKJSKB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=NC=C4
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
