3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-3.5629 3.2601 0.5998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -1.2626 0.1984 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9412 -2.3967 -1.2047 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 -2.7052 0.9335 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 0.2491 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 2.1124 0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 -2.2761 1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2151 -0.0265 1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -0.0823 -0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 -1.0874 -0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0238 0.7082 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 1.6523 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 1.1236 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 0.7649 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 1.5957 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 1.2370 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 -1.8711 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8304 -0.6796 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 1.1905 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1613 0.6500 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 1.6140 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 -1.0450 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 -0.9911 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 -1.7343 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 -1.5695 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 1.0816 -2.5918 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1016 0.4543 1.6469 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3528 1.9185 -2.2170 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8139 1.2813 2.0164 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9198 -1.4295 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -1.8522 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 -2.9143 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 0.9374 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -2.0115 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6336 -2.2410 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 22 2 0 0 0 0
9 19 1 0 0 0 0
9 23 2 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
23 34 1 0 0 0 0
M ISO 4 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-2,3,5,6-tetradeuteriophenoxy]propanoic acid
4.2 InChl
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/i2D,3D,4D,5D
4.3 InChlKey
GOCUAJYOYBLQRH-QFFDRWTDSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1OC2=C(C=C(C=N2)C(F)(F)F)Cl)[2H])[2H])OC(C)C(=O)O)[2H]
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
