3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-7.1279 -2.6008 0.1134 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 -1.6133 -2.0171 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 -3.7525 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 0.6238 1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 2.5577 0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -2.1761 0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 0.7282 0.8608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 3.5697 -1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 2.3982 -0.7884 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 -1.6367 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -1.7423 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -3.6437 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 -1.5691 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 -2.3268 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 -4.1840 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 -0.6941 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8950 1.3545 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 1.8735 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 1.1284 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 2.3199 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 2.8512 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 3.0568 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 1.6968 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -0.0623 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 3.3042 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 3.5645 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -0.4576 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 -0.4525 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 -1.2435 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 -1.2382 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7196 -1.6338 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2699 -2.2268 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 -0.6211 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -2.0725 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 -0.6489 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 -3.9874 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -4.0606 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 -2.5667 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -1.1392 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 -2.0533 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 -1.9452 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 -5.2786 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 -3.8661 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -0.6586 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -1.1426 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.3977 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 3.8209 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 0.7661 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 3.8862 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2439 -0.1777 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9143 -0.1507 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3744 3.6198 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 4.5521 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 3.2962 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9190 -1.5343 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 25 2 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 47 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 49 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloro-3-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-17(23)18(24)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
4.3 InChlKey
WTDLLXPLBLPTEP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)Cl)F)OCCCN4CCOCC4
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
