3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.0053 -0.7031 2.5971 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -1.5425 -2.0603 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 2.7672 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5360 -1.5215 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 1.7146 -0.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 -0.3802 -1.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2115 -0.1451 0.9042 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -0.4591 0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6878 0.7682 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -1.1072 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -1.4839 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 1.8716 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 2.6104 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 1.8947 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 0.4664 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 0.6102 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 1.0957 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -1.1912 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 -1.6181 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 2.0406 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 1.3909 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.7863 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 -2.2133 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -0.7817 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 -2.2973 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -0.1162 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 0.4908 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6908 1.2096 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 -1.8226 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.0486 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6263 -2.3672 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 3.0541 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 3.4380 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 0.9691 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 0.9749 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 2.6635 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 1.5012 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -0.6557 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -0.2196 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -1.8496 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -2.6093 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -2.7584 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
4 24 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,6-difluorophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide
4.2 InChl
InChI=1S/C18H17F2N3O2/c1-10(17-12(19)3-2-4-13(17)20)7-16(24)21-9-11-5-6-14-15(8-11)23-18(25)22-14/h2-6,8,10H,7,9H2,1H3,(H,21,24)(H2,22,23,25)
4.3 InChlKey
VDLFVZUKOKPJRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC(=O)NCC1=CC2=C(C=C1)NC(=O)N2)C3=C(C=CC=C3F)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
