3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.2339 1.9441 1.0228 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7890 2.0532 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5820 -0.3301 0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -1.7027 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 0.4474 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 2.5516 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 0.6256 0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5071 0.5496 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 -0.4410 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9228 -0.4248 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 0.3332 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 1.2870 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -0.8897 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 -0.2052 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 1.0178 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 -1.1588 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 -0.4882 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.5473 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -0.2068 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2991 0.2450 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 -2.5080 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 -0.7247 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 -2.0773 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 1.6501 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 1.6307 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 1.5338 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 0.2460 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3270 -1.4397 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5281 -0.1629 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4465 -1.3241 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5181 0.4497 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 -1.2530 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 2.2440 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -1.6440 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 -2.1163 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -2.5811 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -3.5611 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -0.4406 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7995 -2.8078 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 2.2775 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 3.5443 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 24 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 17 2 0 0 0 0
5 19 1 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-1H-benzimidazole-4-carboxamide
4.2 InChl
InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
4.3 InChlKey
AHIVQGOUBLVTCB-AWEZNQCLSA-N
4.4 Canonical SMILES
C1CC(NC1)C2=CC(=C(C=C2)C3=NC4=C(C=CC=C4N3)C(=O)N)F
4.5 lsomeric SMILES
C1C[C@H](NC1)C2=CC(=C(C=C2)C3=NC4=C(C=CC=C4N3)C(=O)N)F
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
