3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.2942 2.5111 0.1018 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.3685 0.1937 -0.5393 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 0.1455 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 -2.1682 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 0.1211 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 0.6272 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5266 0.2050 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -0.3098 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 -0.1306 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7015 1.1677 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -0.6921 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 -1.2734 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 0.7344 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -1.5550 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 0.4526 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -0.9859 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 0.1421 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 1.3555 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 -1.0541 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3402 1.3730 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 -1.0366 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 0.1769 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9870 0.6530 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 1.6504 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0440 0.1663 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8969 -0.8031 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8580 -0.3075 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6403 -1.3264 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3671 2.1791 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2266 1.2086 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4153 0.8454 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -1.9846 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4007 1.6222 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -2.4527 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 1.1333 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 1.0495 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 -2.0318 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8756 2.3176 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8954 -1.9669 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 16 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-butoxy-N-(2,4-difluorophenyl)benzamide
4.2 InChl
InChI=1S/C17H17F2NO2/c1-2-3-10-22-14-7-4-12(5-8-14)17(21)20-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,20,21)
4.3 InChlKey
AHCYOTLTLQTPSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)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
