3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
0.9200 1.7921 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 2.7404 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 -0.1499 0.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 -0.9405 -0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 1.0682 0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -0.2978 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -0.6045 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 -1.3042 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9248 1.1565 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 0.6468 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 0.8173 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 0.3791 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 -1.5630 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.7106 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -1.7180 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 0.2378 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -0.8653 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 1.7275 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6283 0.3979 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5030 -1.9271 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9676 1.5119 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3849 -1.7660 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9584 0.8029 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 -1.3463 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9867 -0.0852 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7909 -2.0397 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 -0.9903 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 1.9338 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9570 1.1511 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 1.8254 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -2.4726 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -1.7077 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -2.7121 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 -1.7280 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 -2.8467 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1097 -1.2613 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5996 -2.1828 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 0.8350 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 1.4889 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 2.5223 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 -2.7443 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 1.7807 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5212 -2.0152 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0212 0.2127 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
19 23 2 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one
4.2 InChl
InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)
4.3 InChlKey
GOLORTLGFDVFDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)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
