3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-7.8259 3.3440 -0.0304 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5260 -0.9353 -1.5704 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 2.0585 2.0903 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 -0.6939 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 0.5547 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 -1.7359 0.5733 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -3.4487 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9810 -0.4373 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7160 0.5385 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -0.4522 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -1.1830 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 -0.0587 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -2.1514 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -1.6003 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 0.2283 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 1.7518 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -1.1972 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 0.2437 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 0.6909 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 1.1314 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 2.6549 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -2.9264 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 2.3447 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 -3.8033 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4386 1.2952 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 1.7424 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6991 2.0446 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -0.1973 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -1.4318 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 -1.9519 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -1.6137 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -2.4807 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -0.1562 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -0.3310 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6240 0.4675 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 0.8895 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1913 3.5995 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -3.3315 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6087 3.0479 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 -4.8488 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 1.5200 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2368 2.3185 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 10 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 13 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
17 33 1 0 0 0 0
18 25 1 0 0 0 0
18 34 1 0 0 0 0
19 26 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-chlorophenyl)methoxy]pyridin-2-yl]-2-(2,6-difluorophenyl)acetamide
4.2 InChl
InChI=1S/C20H15ClF2N2O2/c21-14-6-4-13(5-7-14)12-27-15-8-9-24-19(10-15)25-20(26)11-16-17(22)2-1-3-18(16)23/h1-10H,11-12H2,(H,24,25,26)
4.3 InChlKey
GISJHCLTIVIGLX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)CC(=O)NC2=NC=CC(=C2)OCC3=CC=C(C=C3)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
