3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
1.4751 2.3814 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 -3.4609 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -0.1938 0.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4018 -1.9116 -0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 0.1881 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 0.5990 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 -1.4544 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -0.9010 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 1.4634 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 1.3568 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -2.1744 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -0.8378 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 1.4024 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 0.3258 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 3.2170 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 1.2267 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 -0.0703 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 2.0176 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 0.8401 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 2.1955 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -1.6350 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -2.3221 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 -1.6689 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 2.2932 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 0.3909 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 -3.9691 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 3.8087 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 3.8997 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 2.6183 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 26 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 7 2 0 0 0 0
4 8 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(2-methoxyethyl)benzimidazol-2-yl]methanol
4.2 InChl
InChI=1S/C11H14N2O2/c1-15-7-6-13-10-5-3-2-4-9(10)12-11(13)8-14/h2-5,14H,6-8H2,1H3
4.3 InChlKey
QDNRODQMXXUFAH-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCN1C2=CC=CC=C2N=C1CO
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
