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
0.5808 -2.3636 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 1.1828 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 -4.0654 -0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 -0.0621 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 -0.5523 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -0.9804 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 0.2710 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 1.2992 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 0.7739 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 -0.5821 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 1.7133 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -1.8778 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 0.3652 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9303 1.2432 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 -2.8629 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 0.7273 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 0.5951 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 1.5136 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6466 1.3812 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0465 0.4405 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 1.8404 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 2.0606 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 -1.3490 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 2.7739 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 -2.2990 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -0.1291 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0578 -0.3932 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 2.0336 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 1.7565 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 0.4820 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 0.2459 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 -0.0462 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8845 1.0955 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4168 -0.3326 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 1.8715 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 1.6361 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9958 2.4527 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 10 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-phenyl-7-propoxychromen-2-one
4.2 InChl
InChI=1S/C18H16O3/c1-2-10-20-14-8-9-15-16(13-6-4-3-5-7-13)12-18(19)21-17(15)11-14/h3-9,11-12H,2,10H2,1H3
4.3 InChlKey
XOOGYUCXVKWQNF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=CC2=C(C=C1)C(=CC(=O)O2)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
