3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
4.5819 -0.2210 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2181 1.6340 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -2.0609 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 -0.7748 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 0.5129 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 0.2916 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 0.5607 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2383 -0.4015 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 -0.9498 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 0.7016 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -1.8814 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 -1.6901 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 0.2558 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 1.4570 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8548 1.7860 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 -0.2962 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 0.3318 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 0.1458 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 0.2982 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 0.1120 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0496 0.1882 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 0.9034 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 1.7083 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -2.8926 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -2.5508 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 2.4210 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 2.4098 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0980 2.3944 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 1.4926 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 0.2703 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 -1.1671 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 -0.6826 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 0.4168 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 0.0845 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7766 0.3573 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0149 0.0262 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 0.1619 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 9 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 26 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
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenyl-7-propan-2-yloxychromen-4-one
4.2 InChl
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
4.3 InChlKey
SFBODOKJTYAUCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
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
