3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
6.6239 0.8466 0.7996 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2262 1.1043 2.2127 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 3.2306 -0.4487 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 3.5145 0.4886 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 4.2917 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 2.8297 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -0.1083 -0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3263 1.8680 -0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -4.2302 -0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 -2.2033 -0.6936 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 -1.0943 1.1820 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -2.0359 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 -2.1148 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -1.2840 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -1.3780 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 -3.5157 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -1.5186 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -3.4227 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -4.1482 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 -0.0743 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 0.6259 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -1.7464 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 0.8083 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 0.0780 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -3.5353 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 0.5348 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 1.9926 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 3.7054 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1103 1.4458 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 2.9035 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2179 2.6302 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 -0.2928 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4692 -3.9867 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 -5.2333 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 0.3237 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 0.2827 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -2.6652 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3087 2.0652 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0222 -4.1167 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -0.3789 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 2.2182 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 2.9167 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3974 3.8958 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 4.6221 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 3.8254 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 29 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 31 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 36 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 25 2 0 0 0 0
10 17 2 0 0 0 0
10 25 1 0 0 0 0
11 22 2 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
25 39 1 0 0 0 0
26 29 1 0 0 0 0
26 40 1 0 0 0 0
27 30 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]pyridin-3-yl]methanesulfonamide
4.2 InChl
InChI=1S/C20H14Cl2FN5O2S/c1-31(29,30)28-18-7-12(9-24-19(18)22)11-2-5-17-14(6-11)20(26-10-25-17)27-13-3-4-16(23)15(21)8-13/h2-10,28H,1H3,(H,25,26,27)
4.3 InChlKey
GUYKCXXNIKKSBC-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC1=C(N=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)Cl
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
