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
-5.2316 -1.9507 -1.2784 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3616 -0.8525 0.2118 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 -2.4150 0.8313 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 0.2795 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 2.2541 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7242 -2.4314 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0805 -0.1901 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 0.1005 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 -1.0914 -0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9086 0.7660 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 1.7665 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 1.2821 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 0.7504 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 1.7823 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 1.2506 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 -1.8031 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 1.3723 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 -0.3813 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 1.8497 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 0.9451 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -1.1596 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -0.7497 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1234 -1.3743 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 -1.5724 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 1.2968 -2.4983 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9882 0.3609 1.6833 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2728 2.1835 -2.0496 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7323 1.2380 2.1259 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7216 -1.3632 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 -1.7037 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -2.8679 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 2.8878 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 1.2902 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 -1.7707 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 -2.4682 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 21 2 0 0 0 0
8 17 2 0 0 0 0
8 22 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 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
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
M ISO 4 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2,3,5,6-tetradeuterio-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
4.2 InChl
InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/i3D,4D,5D,6D
4.3 InChlKey
YUVKUEAFAVKILW-LNFUJOGGSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1OC2=NC=C(C=C2)C(F)(F)F)[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
