3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.2691 3.3778 -1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.1813 -0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 2.1818 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 1.8218 1.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 -0.8480 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 1.4915 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 0.0149 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 2.0205 -1.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3056 -1.7666 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 1.2776 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 -2.9546 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -1.0978 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 -1.4133 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 1.9499 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 1.4594 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.2481 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 -3.7893 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -0.8987 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 0.3564 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 -3.4362 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -3.3537 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 1.2664 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 2.5693 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -1.8711 2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 1.2322 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 2.4766 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -1.4226 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1942 -0.4149 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 1.4821 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 -2.0736 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -0.4946 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 2.4304 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 -4.7188 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -1.7375 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 0.4799 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2886 -4.0970 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -2.5647 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -3.5660 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -4.2575 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 3.3848 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 0.7697 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 3.1177 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 -2.4873 3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -0.8280 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -1.9970 3.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 0.7112 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 2.9433 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 6 2 0 0 0 0
3 10 1 0 0 0 0
4 25 2 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-pyridin-4-ylmethanol
4.2 InChl
InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3
4.3 InChlKey
MKABLXAUPLCAHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)CN2C3=CC=CC=C3N=C2C(C4=CC=NC=C4)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
