3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-2.1543 0.0455 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 0.5566 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 0.2980 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 2.4905 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 2.2763 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 0.8963 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 3.0554 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -1.3772 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 1.1427 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7194 -0.8577 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -2.0403 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 2.8779 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -1.2122 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 4.4408 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 4.2646 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 5.0466 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 -2.3425 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 -2.3459 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 -1.3734 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 -1.3760 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 -2.9586 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -2.9621 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2242 -1.7028 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 -1.7055 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 -3.2684 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8789 -1.8688 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -1.7212 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 -1.7173 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 0.4256 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 -1.3120 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -1.3157 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 2.3057 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 1.1957 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 5.0755 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 4.7334 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 6.1299 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -2.1037 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -2.1099 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -1.2445 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 -1.2492 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7908 -3.1966 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7118 -3.2028 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 -1.8294 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 -1.8342 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8638 -3.7478 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9341 -2.1251 0.0571 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 29 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N,4-N-dibenzylquinazoline-2,4-diamine
4.2 InChl
InChI=1S/C22H20N4/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)25-22(26-21)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,26)
4.3 InChlKey
QAIMUUJJAJBPCL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=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
