3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-5.6349 2.6011 0.3188 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 1.6184 1.9471 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 3.3095 0.9364 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 1.9746 1.5821 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5083 2.7560 -0.4575 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 -0.6649 -0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 -2.4243 -0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 -0.5195 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 -2.4145 0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -2.4310 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -0.1479 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 1.2482 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -1.8655 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5054 0.7184 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 0.3188 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 -1.8014 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.4843 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 0.9119 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -3.6375 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 0.0459 -2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 2.1742 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3017 1.5614 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 -0.1004 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -4.2332 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -3.5871 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 2.3846 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 0.7229 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 1.9655 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 0.9802 0.8881 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -1.1575 -2.8408 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4366 1.3136 -1.6582 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3973 -0.1303 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 -4.1224 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -0.2159 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 -1.0439 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -5.1732 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 3.3519 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 0.3987 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -4.0100 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 16 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 25 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 24 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
25 39 1 0 0 0 0
26 28 2 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
27 38 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-difluorophenyl)-2-[2,4,6-trideuterio-3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)/i3D,4D,9D
4.3 InChlKey
WYEHFWKAOXOVJD-HOKOUOGZSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F
4.5 lsomeric SMILES
[2H]C1=CC(=C(C(=C1C(F)(F)F)[2H])OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)[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
