3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.7700 2.6064 -1.4311 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -1.4709 0.9963 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0358 -1.9574 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2050 1.4278 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 1.8856 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 0.5964 -0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -1.6008 -0.8959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 0.5133 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 0.4839 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 0.5681 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 1.5638 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -0.5099 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 1.5912 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -0.4825 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -0.7378 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 1.6774 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 -0.4205 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 -0.7657 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 1.6495 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 -0.1532 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 0.4280 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 -1.1622 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 -2.3902 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 -2.5574 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 1.1295 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4601 -1.9123 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 2.3668 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -1.3323 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 1.5133 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4645 -1.6897 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5577 2.6521 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 2.5794 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1835 0.4793 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4934 -1.0267 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 -3.1924 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -3.4968 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8149 -2.9477 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8011 -1.4290 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8942 -1.4532 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 2.2931 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 40 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 17 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)
4.3 InChlKey
OMPATGZMNFWVOH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CC(=C(C(=C2)F)NC3=C(C=CC=N3)C(=O)O)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
