3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 0 0 0 0 0 0999 V2000
-10.0090 3.9452 -1.8318 F 0 0 0 0 0 0 0 0 0 0 0 0
-12.1536 4.3557 -1.9206 F 0 0 0 0 0 0 0 0 0 0 0 0
-11.3896 2.4834 -2.7492 F 0 0 0 0 0 0 0 0 0 0 0 0
10.0183 3.9319 1.8467 F 0 0 0 0 0 0 0 0 0 0 0 0
12.1630 4.3439 1.9261 F 0 0 0 0 0 0 0 0 0 0 0 0
11.4058 2.4643 2.7442 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -3.7749 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 -3.7661 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -4.6807 -0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4363 2.7754 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4388 2.7743 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5419 -0.1490 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5444 -0.1499 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0096 0.6555 2.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 0.6699 -2.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -1.8923 0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4455 -1.8975 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4863 0.8071 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 0.8093 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1322 1.2945 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1241 1.3063 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6828 -0.2025 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6790 -0.1959 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 1.2732 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5898 1.2709 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 -1.1100 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 -1.1064 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9102 2.3073 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8978 2.3245 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3494 2.2814 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3486 2.2844 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0192 2.7907 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0104 2.8034 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 -1.1520 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.1406 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 -2.8765 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -2.8754 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 -4.5695 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 -4.5795 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 -5.4782 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 -5.4835 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 -2.0547 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -2.0447 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4051 -2.7574 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -2.7637 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2324 3.3800 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2417 3.3685 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4938 -0.7118 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5017 -0.7194 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8342 0.8638 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8440 0.8539 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6618 2.7096 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6432 2.7342 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6277 3.5748 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6155 3.5917 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -0.5103 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -0.4919 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 -5.1950 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -3.9223 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -3.9409 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -5.2069 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 -6.1084 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -6.1154 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -6.1020 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -6.1318 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -2.1138 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -2.0977 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 -3.3469 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -3.3604 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 46 1 0 0 0 0
2 46 1 0 0 0 0
3 46 1 0 0 0 0
4 47 1 0 0 0 0
5 47 1 0 0 0 0
6 47 1 0 0 0 0
7 36 1 0 0 0 0
7 38 1 0 0 0 0
8 37 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 30 1 0 0 0 0
10 46 1 0 0 0 0
11 31 1 0 0 0 0
11 47 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 48 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 49 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 21 1 0 0 0 0
15 23 2 0 0 0 0
16 26 2 0 0 0 0
16 44 1 0 0 0 0
17 27 2 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 30 2 0 0 0 0
24 50 1 0 0 0 0
25 31 2 0 0 0 0
25 51 1 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
34 42 2 0 0 0 0
34 56 1 0 0 0 0
35 43 2 0 0 0 0
35 57 1 0 0 0 0
36 42 1 0 0 0 0
36 44 2 0 0 0 0
37 43 1 0 0 0 0
37 45 2 0 0 0 0
38 40 1 0 0 0 0
38 58 1 0 0 0 0
38 59 1 0 0 0 0
39 41 1 0 0 0 0
39 60 1 0 0 0 0
39 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
42 66 1 0 0 0 0
43 67 1 0 0 0 0
44 68 1 0 0 0 0
45 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(trifluoromethoxy)-2-[5-[2-[2-[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyridin-3-yl]oxyethoxy]ethoxy]pyridin-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C30H22F6N6O5/c31-29(32,33)46-17-1-5-21-25(13-17)41-27(39-21)23-7-3-19(15-37-23)44-11-9-43-10-12-45-20-4-8-24(38-16-20)28-40-22-6-2-18(14-26(22)42-28)47-30(34,35)36/h1-8,13-16H,9-12H2,(H,39,41)(H,40,42)
4.3 InChlKey
WJBSSBFGPKTMQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(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
