3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-8.0443 -2.5228 -0.4211 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2002 -0.5663 -2.1107 F 0 0 0 0 0 0 0 0 0 0 0 0
12.1702 0.1134 -1.4531 F 0 0 0 0 0 0 0 0 0 0 0 0
10.6749 1.5912 -2.0495 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2514 -2.7229 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3452 -3.1655 -0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 0.4747 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4137 0.4606 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 -0.1842 0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5553 2.3663 0.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 1.0861 0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -1.1486 1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5863 3.3524 1.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1762 -1.0355 1.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0957 -2.9368 -1.7806 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -0.4276 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2708 1.0225 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 0.3600 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 -1.4555 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 -0.9082 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4871 1.4614 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2479 -0.8064 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 0.1197 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 -1.6959 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 -1.3749 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3244 0.0903 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1755 2.2631 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 2.0673 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5733 1.9360 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3340 -0.3319 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4967 1.0393 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 3.2192 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -0.4691 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5077 -0.6542 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5723 -1.3396 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 0.4061 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1330 0.0960 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8850 -0.9645 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0684 0.7812 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8494 0.4034 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 1.1519 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -2.0736 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 0.7693 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -2.4984 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -1.7491 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.1846 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 -1.1494 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5102 -0.2977 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 3.3132 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 2.0416 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7107 3.0020 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0616 -1.0122 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 -1.9140 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3414 1.4087 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 4.0910 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0772 -1.8167 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3929 -2.1680 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9881 0.9864 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5431 -3.4849 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1111 -3.1809 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7103 -1.5025 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2486 1.6132 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
7 33 2 0 0 0 0
8 37 1 0 0 0 0
8 40 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 17 2 0 0 0 0
11 27 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 27 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 56 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 28 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 29 1 0 0 0 0
22 26 1 0 0 0 0
22 30 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 57 1 0 0 0 0
36 39 2 0 0 0 0
36 58 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
4.2 InChl
InChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
4.3 InChlKey
SNRUTMWCDZHKKM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N
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
