3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-1.8356 -1.0457 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 1.1300 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -0.0312 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 -0.0030 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 1.0412 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.2447 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 -1.3893 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 1.1571 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -1.1370 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 0.0493 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 1.1833 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 -1.1109 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 0.0760 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -0.6919 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 0.6707 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 -1.4245 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 1.3595 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 -0.7228 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5479 0.6444 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 0.9946 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 2.0580 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8792 0.8868 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 1.2384 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 0.1939 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 -0.4916 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 -1.3353 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 -1.6486 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9792 -2.2110 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 2.0532 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -2.0634 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 2.0968 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 -2.0072 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -1.9729 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 -2.4856 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 2.4217 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4801 -1.2526 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4976 1.1623 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 13 2 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-tert-butylphenyl)-1H-benzimidazole
4.2 InChl
InChI=1S/C17H18N2/c1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16/h4-11H,1-3H3,(H,18,19)
4.3 InChlKey
LQUNNCQSFFKSSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2
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
