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
-5.2815 0.2569 0.0933 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 -0.4495 -1.6890 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -1.6822 0.1021 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -2.5026 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 -2.2275 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 -0.2336 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 1.6358 -0.7085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 -0.3063 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 0.2987 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 0.2335 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 1.4435 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 1.3783 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -1.5355 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 1.9833 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 0.3585 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -0.3956 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 -0.3892 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 0.2034 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 1.5113 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 2.1783 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -1.7596 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -1.2087 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 1.9261 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9143 1.8152 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 -1.3739 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2112 -2.3780 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 -1.8512 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 2.8728 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.3229 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 1.9947 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 3.2004 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 -3.4238 0.4836 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
4. 国际命名与标识
4.1 IUPAC Name
2-[2-methyl-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)
4.3 InChlKey
NOOCSNJCXJYGPE-UHFFFAOYSA-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
-
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
