3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-5.2780 0.2575 0.0896 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 -0.4493 -1.6906 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 -1.6825 0.1001 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -2.5013 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 -2.2280 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -0.2322 -0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 1.6345 -0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -0.3073 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 0.2980 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 0.2321 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 1.4426 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 1.3767 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 -1.5353 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 1.9819 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 0.3617 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -0.3958 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1812 -0.3892 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 0.2046 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 1.5125 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 2.1782 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -1.7594 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -1.2068 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 1.9255 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 1.8135 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -1.3686 -1.8949 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1972 -2.3763 -0.4537 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5197 -1.8567 -1.4833 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8394 2.8712 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 -0.3206 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 1.9969 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 3.2004 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -3.4224 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
M ISO 3 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(trideuteriomethyl)-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/i1D3
4.3 InChlKey
NOOCSNJCXJYGPE-FIBGUPNXSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C=CC=C1NC2=C(C=CC=N2)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
