3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-2.4951 -3.4005 -0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 -0.4713 -1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -5.0611 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4915 1.1821 0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 1.1686 0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 2.6068 -0.9321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 0.2328 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 1.5549 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 1.8233 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 2.4527 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -1.1782 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 1.6548 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 1.2069 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 3.0483 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -1.6404 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -1.9989 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 0.6633 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5604 1.8089 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 2.4852 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 2.7136 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 -2.9485 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 0.5015 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 -3.3070 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 2.3234 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -3.7819 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 1.3316 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 -3.2160 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 -1.7549 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 0.5427 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2929 0.3051 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 0.5110 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 3.7523 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 -1.0409 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 -1.6397 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 0.0124 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 3.2624 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5512 1.5688 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 3.1655 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -3.9506 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 2.9765 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -5.2357 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8576 1.8414 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 -3.7123 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 -2.1492 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -3.6603 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 -2.1944 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 -1.6845 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 -2.4033 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 41 1 0 0 0 0
4 26 1 0 0 0 0
4 42 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 23 2 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(4-hydroxy-3-methoxyphenyl)benzimidazol-1-yl]methyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C22H20N2O4/c1-27-20-11-14(7-9-18(20)25)13-24-17-6-4-3-5-16(17)23-22(24)15-8-10-19(26)21(12-15)28-2/h3-12,25-26H,13H2,1-2H3
4.3 InChlKey
SBVOOAOEAYENPN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CN2C3=CC=CC=C3N=C2C4=CC(=C(C=C4)O)OC)O
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
