3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-3.5038 -3.8872 1.2010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -0.0706 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 -2.0958 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 0.8963 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 0.2665 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 3.1869 -0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 2.5319 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 0.8667 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 1.9003 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 -0.7948 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 0.2197 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -0.4748 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 1.2543 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 1.5515 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 0.1992 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0114 0.8063 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3613 -3.0812 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 3.4328 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 0.0263 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 -0.5158 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 0.8475 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 -0.5821 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -4.3079 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 0.7810 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0685 0.0662 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3429 0.2217 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 -1.3142 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 -1.9306 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 -1.2564 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 2.3624 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -0.4142 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 1.2372 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 1.6271 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 -2.7101 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 -3.3662 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 4.4710 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7277 -0.3935 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 -0.8103 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 -1.0210 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 1.3995 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 -5.0773 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -4.7253 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 1.2832 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0463 0.0233 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8671 -0.1525 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9933 0.9334 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 -0.6037 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5465 -2.4763 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 13 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 3 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C21H20ClN3O3/c1-3-15-5-4-6-16(11-15)25-21-17-12-19(27-8-7-22)20(28-10-9-26-2)13-18(17)23-14-24-21/h1,4-6,11-14H,7-10H2,2H3,(H,23,24,25)
4.3 InChlKey
DBLVDARHJKFUSK-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCl
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
