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
-5.5235 0.4807 0.0419 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 -0.2012 -1.7535 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -1.5119 -0.0241 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 1.7316 -0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 -2.8285 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 -2.4873 1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 -0.3597 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 1.4581 -0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 -0.2840 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 0.2284 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 0.3125 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 1.3372 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 1.4212 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -1.4746 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 0.1665 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 1.9335 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 -0.2172 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 -0.6578 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 -0.1305 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 1.1902 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 1.9356 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -2.0427 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 -1.3181 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 1.7477 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 1.9008 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -1.3147 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 -2.3640 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -1.7133 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 2.7948 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 -0.7292 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2616 2.9715 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 1.0582 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 -3.7592 0.4160 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
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-[2-methyl-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)
4.3 InChlKey
JSXNJGKWSWRIGA-UHFFFAOYSA-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
-
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
