3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.9707 1.7250 2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 -1.4954 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 -3.4824 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 2.3964 -0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 -0.0984 0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 -1.3233 1.7585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 2.9485 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2948 2.1275 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 0.6524 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 2.3453 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 2.9714 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 1.7649 1.3323 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6240 -0.2777 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 0.3593 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -0.7332 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -1.0503 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 0.1488 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 0.0803 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 -0.6178 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 -1.4291 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 -0.2374 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -1.2158 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2545 -1.0121 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 -1.9139 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -2.2129 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 -0.4200 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 3.9823 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 2.2296 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 2.5647 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 0.5255 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 0.1544 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 2.9636 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 1.7505 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 3.3543 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 3.6701 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 3.3042 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 1.9922 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 2.4199 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -0.7363 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 0.7526 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 0.8951 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 -0.4096 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0882 -2.0310 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 2.6311 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 0.0726 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2938 -1.2964 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 -2.6817 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -4.0348 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 0.3749 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4820 -0.0450 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6587 -0.8212 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 48 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[4-(benzimidazol-1-yl)butan-2-ylamino]-1-hydroxyethyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3
4.3 InChlKey
NKKPVWPMPWLEMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCN1C=NC2=CC=CC=C21)NCC(C3=CC(=C(C=C3)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
