3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
5.5731 1.8096 2.4332 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -0.9853 1.6934 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3527 -2.5370 -1.8532 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 -1.3912 -0.6839 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4966 -2.8534 0.2934 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5307 0.0942 -2.1477 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2205 -0.8678 1.8892 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 2.0672 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8017 1.9958 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5332 1.5234 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 0.4016 0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 0.2594 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 1.6579 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 1.1035 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 0.8247 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4633 -0.8360 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 0.5249 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 2.3715 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 0.1055 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 1.9520 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 0.8937 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 0.3663 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 -0.0837 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 -0.6110 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5004 -1.8807 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3486 -0.3634 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 0.9906 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 0.5521 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.5578 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2699 -1.0470 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4625 -1.4357 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2876 -1.9249 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3839 -2.1191 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -0.0410 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 3.2545 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 2.5567 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.5384 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2668 -0.2639 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -1.1848 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -0.4317 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 -0.5682 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3160 -1.5868 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2261 -2.4570 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1762 -2.8026 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 27 2 0 0 0 0
10 28 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 40 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 41 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 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 42 1 0 0 0 0
32 33 1 0 0 0 0
32 43 1 0 0 0 0
33 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide
4.2 InChl
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
4.3 InChlKey
RYLHNOVXKPXDIP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)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
