3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
9.2991 -0.8580 -0.5680 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7774 -1.3337 1.4827 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2046 0.7233 0.9218 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 -1.2330 -1.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 0.0546 0.7459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 0.9591 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 -1.7154 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9996 -0.5741 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 0.5671 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8840 0.6906 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5024 -2.5156 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6708 -2.6876 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3039 -0.6693 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 0.3809 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 0.2364 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7860 1.6130 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 0.9437 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 1.2597 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 1.3947 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8491 0.3766 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0903 1.5178 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 0.4192 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.1730 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 0.4768 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 0.2497 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 -0.6684 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 0.9531 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 -0.1798 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 -0.8831 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7710 0.7384 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5723 -0.4096 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 -3.2234 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1740 -3.0947 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1028 -1.8480 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -3.5174 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 -3.1101 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 -2.2160 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9248 -1.5441 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 -0.1960 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 2.5101 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 1.6148 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 1.8391 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8631 0.3011 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5146 2.3315 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1193 -0.3789 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -2.0018 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 -0.2645 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 0.9426 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 -1.2551 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 1.6735 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -1.6058 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5317 1.2912 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
4.2 InChl
InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
4.3 InChlKey
ORDHXXHTBUZRCN-NTEUORMPSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1C2=CC3=C(C=C2)N=C(N3)C=CC4=CC=C(C=C4)C(F)(F)F)O
4.5 lsomeric SMILES
CC(C)(C1=CC=CC=C1C2=CC3=C(C=C2)N=C(N3)/C=C/C4=CC=C(C=C4)C(F)(F)F)O
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
