3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.2943 3.1017 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 0.1214 -0.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0543 0.7970 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 -0.3945 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -2.8042 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -1.5871 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 3.1888 -0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2215 3.1722 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4576 3.9042 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6124 3.3984 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 2.0507 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 -0.4443 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 -1.6273 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 -2.8178 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5071 -1.6537 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -1.5936 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 -4.0223 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -2.8713 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -4.0567 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 -0.5466 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 -0.7294 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 0.6724 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1448 0.3021 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 1.7038 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 1.5187 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2971 1.2174 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 4.1483 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 2.1586 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7246 3.6557 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 4.9844 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 3.7147 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 2.4702 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 4.1299 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 2.1358 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 2.1279 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 0.7900 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -0.7524 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 -4.9642 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 -2.8962 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -2.5130 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9694 -5.0116 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4773 -1.6749 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 0.8460 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 2.6476 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4869 2.3604 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2355 0.8991 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 2.0857 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5253 1.4642 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 12 2 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 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
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
4.2 InChl
InChI=1S/C20H22N4O2/c1-25-15-7-4-6-14(12-15)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,24)
4.3 InChlKey
FBWZAFQEOKNGQL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)NC2=NC3=CC=CC=C3C(=N2)NCC4CCCO4
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
