3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
4.3920 0.1408 -2.2902 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 -0.1390 -3.0347 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -0.3269 -2.2891 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -1.5591 -1.4529 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 1.2486 1.2538 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 3.9967 2.5520 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 1.0429 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 -1.5328 -0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 -0.5797 -3.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 0.6423 -3.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -0.2357 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 -2.4324 1.4959 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 1.4392 -1.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -2.4316 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 -1.6487 1.7172 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 -1.0700 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 -1.9820 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 -2.2601 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 -0.9260 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -1.8386 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 0.0269 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 0.7754 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -0.8927 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 -3.1762 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 -1.4612 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -3.3133 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -1.0109 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 0.7630 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -2.5213 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -1.6176 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 1.7756 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4480 1.7509 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2225 -0.2960 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0913 2.7636 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7374 2.7511 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 2.0991 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 1.9783 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 2.8609 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 2.6191 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 3.5018 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 -2.3051 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 3.3809 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 0.0247 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -4.0350 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 -4.2519 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -0.4746 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 -3.1661 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 1.7951 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 1.3023 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9640 1.7622 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3166 3.5424 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4657 3.5204 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 -2.5186 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3072 -0.9375 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 2.9799 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 2.5246 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 4.0974 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8032 -1.9904 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6979 -3.3751 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9407 -2.1303 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 37 1 0 0 0 0
6 42 1 0 0 0 0
7 21 2 0 0 0 0
8 30 1 0 0 0 0
8 41 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 25 2 0 0 0 0
13 36 1 0 0 0 0
13 49 1 0 0 0 0
14 29 2 0 0 0 0
14 30 1 0 0 0 0
15 25 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 26 1 0 0 0 0
19 43 1 0 0 0 0
20 27 2 0 0 0 0
20 29 1 0 0 0 0
22 28 1 0 0 0 0
22 31 2 0 0 0 0
23 27 1 0 0 0 0
23 30 2 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 47 1 0 0 0 0
31 34 1 0 0 0 0
31 48 1 0 0 0 0
32 35 1 0 0 0 0
32 50 1 0 0 0 0
34 35 2 0 0 0 0
34 51 1 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
38 55 1 0 0 0 0
39 42 2 0 0 0 0
39 56 1 0 0 0 0
40 42 1 0 0 0 0
40 57 1 0 0 0 0
41 58 1 0 0 0 0
41 59 1 0 0 0 0
41 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-amino-4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
4.2 InChl
InChI=1S/C27H18F5N5O4S/c1-41-24-23(42(39,40)36-21-9-7-16(28)12-19(21)29)11-15(13-34-24)14-6-8-20-17(10-14)25(38)37(26(33)35-20)22-5-3-2-4-18(22)27(30,31)32/h2-13,36H,1H3,(H2,33,35)
4.3 InChlKey
MSRFVAYVUUHQCN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=N1)C2=CC3=C(C=C2)N=C(N(C3=O)C4=CC=CC=C4C(F)(F)F)N)S(=O)(=O)NC5=C(C=C(C=C5)F)F
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
