3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.1559 -1.0035 2.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.2979 -2.4322 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 -2.6736 0.6994 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3490 2.0533 -0.3442 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9216 2.8835 -1.7503 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7806 3.3844 0.3611 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7173 -1.2522 -1.4397 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1903 2.2189 1.4483 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5052 -1.9104 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -0.0795 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 0.6089 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -0.7333 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 -0.1051 0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 0.3068 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5111 -1.0342 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -1.6211 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -0.8903 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 -1.4654 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -1.1857 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -1.7609 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 -0.8836 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1200 1.1880 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7608 -1.1266 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 0.4795 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6294 -0.0612 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 -0.2883 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 1.3184 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 0.3311 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0222 2.3479 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 -0.3322 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3771 1.4337 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7873 -0.1897 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5364 1.5761 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7414 0.7644 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -0.5576 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2620 -1.5726 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 -0.8589 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7020 -0.2068 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 2.2688 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1314 -0.2871 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9467 -0.8217 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2792 2.3190 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6441 0.8754 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 26 2 0 0 0 0
11 28 2 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 37 1 0 0 0 0
13 26 1 0 0 0 0
13 28 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 27 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 38 1 0 0 0 0
27 39 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 41 1 0 0 0 0
33 34 1 0 0 0 0
33 42 1 0 0 0 0
34 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide
4.2 InChl
InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
4.3 InChlKey
UISUNVFOGSJSKD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)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
