3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-2.5611 0.1628 -1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 -0.4387 0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 0.6174 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 1.4659 -0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8093 -1.5675 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -0.2204 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 0.5951 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 0.9743 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 -2.7385 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6914 1.6639 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 1.4279 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7710 -0.9432 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 1.4933 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 -3.9098 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 0.6857 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2899 0.4763 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -0.4119 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 0.7845 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 1.9632 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 -0.3159 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7191 1.0106 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 1.7540 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 -1.7864 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 -2.7429 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -1.8713 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -1.2415 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -3.0665 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 -2.4245 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -0.1501 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 1.7335 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 2.6368 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 -1.8739 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7786 2.4221 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -4.2712 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 -4.7381 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -3.6229 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8908 -0.9414 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 2.5419 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 1.1723 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2687 0.0479 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -0.1313 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7364 0.8546 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 2.1689 2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -0.5621 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5274 -2.0817 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8955 -3.7858 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 -2.5061 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 44 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 7 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol
4.2 InChl
InChI=1S/C20H23N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,24H,1,4,8,13-14H2,2H3,(H,21,22)
4.3 InChlKey
ZFHWEWJDCFGRBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=CC=CC=C2N=C1NCC3=CC=CC(=C3O)CC=C
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
