3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
5.9740 1.3608 0.0104 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9734 0.0436 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 2.7747 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 0.0584 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 0.4721 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 2.0265 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 -0.1588 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 -0.4636 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 0.2172 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 0.2125 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 -0.3654 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -0.3689 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 -0.0205 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 -0.0030 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 -0.4605 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 -0.4440 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -0.1994 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 1.8740 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 0.7619 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -1.5481 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 0.4298 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 -1.9106 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -0.9325 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 -3.3561 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 -1.2472 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -1.5637 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 -0.1479 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 1.3062 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 1.3011 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -0.1563 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.0063 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 -1.4600 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -1.4637 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 0.0043 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 1.0727 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -0.4592 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -0.4248 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 1.0915 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 -1.5531 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8822 -0.0668 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 -0.0385 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 -1.5362 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 2.9022 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -2.3048 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -1.2331 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -3.5224 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 -3.9666 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 -3.7073 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
4.3 InChlKey
KRRSQJOVDWYKHH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4
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
