3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-0.0018 -0.7322 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 3.1383 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 -2.4055 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 0.3522 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5167 1.6358 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -0.0466 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 0.8431 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 1.9849 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -0.4540 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 1.0523 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -1.5467 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 0.4223 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -0.8829 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.3400 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 -0.0435 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5701 0.0547 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -1.2504 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 -0.7817 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 0.4854 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 2.4635 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 1.5194 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 2.0529 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 -2.5584 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 1.0760 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 -1.2511 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 0.1265 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3154 0.4201 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 -1.8991 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 -1.0672 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 -2.0802 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2
4.3 InChlKey
SWAJPHCXKPCPQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)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
