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
3.9035 -3.8465 0.2488 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -0.2790 -3.2046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 3.1851 0.1796 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 3.6475 1.4513 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 2.1683 2.0876 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 -0.1647 2.0153 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3068 1.7281 -2.1298 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -1.4723 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 0.2414 -1.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 1.6115 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 -1.5586 0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -0.2445 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 -0.1511 0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 -2.1011 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 -2.0544 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7151 -1.5192 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 -3.2035 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -3.1641 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -3.7387 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 -0.4558 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 1.5278 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 0.7812 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 0.1614 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4060 1.1759 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 -0.4590 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 0.8400 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 0.7704 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 2.6076 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9252 0.3049 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6060 1.2675 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2512 0.3148 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9320 1.2776 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2546 0.8012 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -0.6622 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6878 -3.6585 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 -2.0311 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 -4.6036 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 1.6904 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 1.0701 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -0.9091 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5021 -0.0562 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 1.6565 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2870 0.8091 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 25 2 0 0 0 0
10 27 2 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 36 1 0 0 0 0
12 25 1 0 0 0 0
12 27 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 26 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 27 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
26 39 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 41 1 0 0 0 0
32 33 1 0 0 0 0
32 42 1 0 0 0 0
33 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-chloro-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide
4.2 InChl
InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)
4.3 InChlKey
YOWNVPAUWYHLQX-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)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
