3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
9.9092 1.1883 0.6644 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8838 0.6137 2.4871 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7609 2.6643 1.7740 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 4.1661 -0.3473 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5870 2.3556 -1.1671 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.6761 2.7282 0.9734 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 -2.8707 1.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -0.8143 -2.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 -0.7830 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 0.0981 -1.6652 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4816 0.7751 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 -1.7986 0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 1.5107 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 -1.3735 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 -1.3428 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -0.4779 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -1.8880 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 -1.8510 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 -2.3726 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -0.6229 -3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -2.3898 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 0.4144 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5163 -0.2759 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1110 1.4103 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0446 -2.5130 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5246 1.0333 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -0.8907 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6569 0.0348 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2517 1.7211 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 -1.1964 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 0.4537 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5595 2.1173 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -3.4818 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7442 1.3654 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 2.5491 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 -3.0739 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8387 2.8175 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 -1.9100 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 -1.8390 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 -1.1042 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -1.0704 -4.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 0.4513 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 0.4181 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 -2.8174 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8809 -1.0773 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9079 1.9535 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8561 -0.5158 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9218 2.5007 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 -0.4229 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 0.1359 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -4.5188 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 3.5542 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1489 -3.7862 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 43 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 50 1 0 0 0 0
12 27 2 0 0 0 0
12 36 1 0 0 0 0
13 31 2 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 30 2 0 0 0 0
25 33 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
33 36 2 0 0 0 0
33 51 1 0 0 0 0
35 52 1 0 0 0 0
36 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
4.2 InChl
InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
4.3 InChlKey
YABJJWZLRMPFSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)OC3=CC(=NC=C3)C4=NC=C(N4)C(F)(F)F)N=C1NC5=CC=C(C=C5)C(F)(F)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
