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
0.3989 -0.8714 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.8109 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 -0.3983 -2.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 0.2881 0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1595 1.5510 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 0.0736 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 1.7150 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 0.4651 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 -0.7598 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.0646 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 0.0139 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 0.5032 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 -1.9510 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 -0.2627 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 -0.6911 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 -0.1842 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -1.9153 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 -0.3227 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 0.3742 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 2.4316 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 1.5072 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 -0.0311 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 0.1198 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 1.4455 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 -2.9097 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -0.6680 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 -0.2309 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 -2.8424 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 -0.4770 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 -0.3305 -2.7601 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 7 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 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 16 2 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 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
2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2
4.3 InChlKey
JVSPTYZZNUXJHN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC=C3)O
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
