3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-3.3141 -1.5190 -1.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0835 1.4080 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 -0.4514 0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 0.6584 -0.8075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -0.8930 0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 0.8459 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -1.2174 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 -1.2762 -0.5025 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5424 -0.1816 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 -0.1841 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 -1.1415 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 -0.0386 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -2.1948 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -2.1723 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 0.1920 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.0447 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 0.9594 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 1.1778 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7674 2.0925 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 2.2016 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 0.5002 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 1.1893 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -2.1383 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 0.5778 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -2.9933 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 -2.9363 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 1.4766 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 -0.7476 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 0.9024 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -2.0556 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 1.2631 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9742 2.8909 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 1.6760 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7456 3.0842 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4640 1.2376 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 1.9817 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7930 0.2242 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[6-[hydroxy(phenyl)methyl]-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21)
4.3 InChlKey
IIQKUGXEGMZCLE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)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
