3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-5.9794 -2.9037 -1.0291 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 2.0867 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -1.4768 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -2.3113 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 1.4738 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 -0.3629 0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 -0.2079 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 1.6533 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 0.4935 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 0.2557 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 1.3880 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 0.3511 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 2.6987 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 2.5401 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 2.4120 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 1.2612 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 0.1550 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 -0.4044 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -0.3189 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 -1.4195 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -1.4374 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4085 -1.3520 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -1.9112 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -2.6632 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -0.5449 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 3.5961 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 3.3364 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 2.6986 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 3.3021 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 1.9230 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 0.4071 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 -0.0466 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 0.1003 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 -1.8717 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 -1.7222 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9394 -2.5722 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 -3.5412 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8511 -2.7650 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[5-(4-fluorobenzoyl)-1-methylbenzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C17H14FN3O3/c1-21-14-8-5-11(15(22)10-3-6-12(18)7-4-10)9-13(14)19-16(21)20-17(23)24-2/h3-9H,1-2H3,(H,19,20,23)
4.3 InChlKey
NNLLDAJLQCHALY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)F)N=C1NC(=O)OC
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
