3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
6.7539 0.3545 2.5478 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5211 2.6146 0.7892 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 -4.2782 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 -2.5342 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 2.1239 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 0.1647 -0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -3.8702 -0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 0.0549 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -2.2393 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 5.4422 0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 -3.2285 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4857 -2.5058 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 -4.5460 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 -2.9594 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -2.1836 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 -0.8508 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -3.1879 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 -1.5409 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -2.8908 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -0.5253 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 -1.2835 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 1.5451 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -3.4914 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 0.7015 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 2.2997 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5632 4.4538 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 3.6365 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7386 0.2607 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 1.7850 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9106 0.9032 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 2.4277 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 6.5415 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 4.8197 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3958 1.9868 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -3.3696 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 -2.8604 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 -1.4168 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9266 -5.2701 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 -4.9908 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8211 -2.3149 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6021 -2.9791 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 -4.2299 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 0.4946 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 -0.1594 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 0.5841 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -4.2849 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 1.7442 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 4.9625 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 3.8259 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 4.1855 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 -0.5741 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0126 2.1386 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0871 3.2712 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5060 6.1964 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 7.2937 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 7.0543 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 5.5596 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 4.3832 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 4.0344 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 22 2 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 23 2 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 45 1 0 0 0 0
9 21 2 0 0 0 0
9 23 1 0 0 0 0
10 26 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 43 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 34 2 0 0 0 0
31 34 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
4.2 InChl
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
4.3 InChlKey
ULXXDDBFHOBEHA-CWDCEQMOSA-N
4.4 Canonical SMILES
CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
4.5 lsomeric SMILES
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4
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
