3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
2.3015 1.7468 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -2.0197 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 0.0484 -1.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 0.0936 1.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 2.7276 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 0.3248 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 0.1612 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0424 -0.1019 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -0.6467 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -0.8848 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 -0.0705 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 0.6636 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 1.5534 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 -0.2579 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -1.7132 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 -0.2011 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 0.9191 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4001 -0.3863 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 -0.3588 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 -1.4560 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -0.1417 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 0.0707 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -0.2790 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -2.7433 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4028 -0.1810 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 1.9400 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3086 -0.5099 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 -2.2806 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4473 -0.4612 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4804 0.0558 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 3.6011 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 2.7298 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 7 2 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 28 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3-(1H-benzimidazol-2-yl)chromen-4-one
4.2 InChl
InChI=1S/C16H11N3O2/c17-15-13(14(20)9-5-1-4-8-12(9)21-15)16-18-10-6-2-3-7-11(10)19-16/h1-8H,17H2,(H,18,19)
4.3 InChlKey
ROIHCDUETJSJGD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)N)C3=NC4=CC=CC=C4N3
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
