3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-5.5044 -0.4912 0.0570 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 1.5153 -0.0290 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 0.2048 -1.7500 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5660 -1.7295 -0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 2.8300 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 2.4884 1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 0.3570 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 -1.4560 -0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 0.2837 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 -0.2318 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 -0.3114 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -1.3425 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -1.4220 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 1.4760 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -0.1684 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -1.9374 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 0.2207 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 0.6596 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 0.1324 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -1.1881 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -1.9335 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 2.0441 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 1.3149 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -1.7552 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 -1.9019 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 1.7221 -1.5784 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2083 1.3126 -1.9439 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5885 2.3624 -0.5530 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -2.8001 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 0.7309 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -2.9692 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 -1.0562 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 3.7602 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 20 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 33 1 0 0 0 0
6 22 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 15 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
16 29 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
M ISO 3 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-[2-(trideuteriomethyl)-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)/i1D3
4.3 InChlKey
JSXNJGKWSWRIGA-FIBGUPNXSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1NC2=C(C=C(C=N2)O)C(=O)O)C(F)(F)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C=CC=C1NC2=C(C=C(C=N2)O)C(=O)O)C(F)(F)F
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
