3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.5069 1.4734 0.0503 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5030 1.9134 -1.2912 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9155 2.8784 0.5666 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0434 1.0267 0.6191 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5669 0.4783 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5068 2.4357 1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 -3.4024 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 0.5851 1.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 -3.3804 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 -0.6480 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 -1.3251 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9635 0.6570 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -1.2886 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -0.6095 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 0.6258 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -1.2690 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 -0.5367 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 1.2783 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -0.6167 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -2.6727 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1434 -2.7077 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 -0.2117 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5233 2.3822 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -0.1186 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 0.5112 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 0.8823 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 1.6592 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 0.4759 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 1.1360 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -2.2477 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 2.2701 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7017 -1.1132 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -3.3450 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -0.5147 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 2.9240 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 3.0874 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4411 1.6801 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 -0.3398 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 0.7649 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -4.3900 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 -2.9904 -0.4200 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 12 1 0 0 0 0
1 23 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
7 20 1 0 0 0 0
7 21 2 0 0 0 0
8 24 1 0 0 0 0
8 26 2 0 0 0 0
9 20 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 24 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-methylsulfonylphenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
4.2 InChl
InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)
4.3 InChlKey
RTJQABCNNLMCJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)C(F)(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
