3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-5.2012 -2.1373 2.2586 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 -2.8629 -0.3171 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -3.4440 2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 1.0492 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 3.0367 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -1.6894 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 0.6703 -0.8472 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 3.6060 1.6628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 2.2786 0.8348 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -1.0262 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 -3.1491 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 -1.3154 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -1.0371 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -3.8189 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -2.0290 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -0.2950 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 1.6832 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 1.9778 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 1.3314 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 2.6754 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 2.9814 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 3.3135 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 1.6734 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 -0.2252 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 3.2209 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 -0.6843 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -0.6564 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 -1.5747 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0838 -1.5469 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -2.0059 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 0.0164 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6142 -1.4990 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -3.5058 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -3.4612 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 -0.2334 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7668 -1.5875 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 -0.5290 -3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -2.0520 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 -3.5609 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -4.9072 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0005 -1.7102 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -1.7987 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 -0.8223 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 -0.2945 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 0.5773 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 4.0893 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 0.7591 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 3.7277 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7710 3.7379 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -0.3655 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 -0.3064 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 -1.8831 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 30 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 49 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 47 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 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 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 45 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-chloro-4-fluoroanilino)-6-(3-morpholin-4-ylpropoxy)quinazolin-7-ol
4.2 InChl
InChI=1S/C21H22ClFN4O3/c22-16-10-14(2-3-17(16)23)26-21-15-11-20(19(28)12-18(15)24-13-25-21)30-7-1-4-27-5-8-29-9-6-27/h2-3,10-13,28H,1,4-9H2,(H,24,25,26)
4.3 InChlKey
IFMMYZUUCFPEHR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O
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
