3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-3.1986 -1.8166 -1.0282 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 -2.2453 -0.7031 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 1.8378 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 0.7385 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 0.5391 0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 -0.3337 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 -0.5420 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3990 -1.6672 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 0.4345 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.8902 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9048 -1.4661 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 0.1984 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 1.5927 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -0.4955 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1075 1.8205 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 -0.2678 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 1.1329 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9290 -0.9340 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 1.1070 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2959 -1.1576 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4767 0.8833 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 -0.2490 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9807 0.1826 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9306 0.3100 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8325 -1.0404 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 -1.1999 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0725 -2.1986 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 -2.3035 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 1.1967 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2698 -0.9638 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1856 -0.8614 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4133 -2.4320 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 2.3283 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -1.4046 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 0.0233 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 2.7302 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -1.0297 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 1.9929 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0793 1.5898 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1342 -0.4237 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 35 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 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-butyl-4-(2,3-difluorophenyl)benzohydrazide
4.2 InChl
InChI=1S/C17H18F2N2O/c1-2-3-11-20-21-17(22)13-9-7-12(8-10-13)14-5-4-6-15(18)16(14)19/h4-10,20H,2-3,11H2,1H3,(H,21,22)
4.3 InChlKey
OSQKWTZHYXRTBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNNC(=O)C1=CC=C(C=C1)C2=C(C(=CC=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
