3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.0303 0.6570 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 1.7761 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 -2.5370 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 -3.3334 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -1.1240 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 0.2248 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -0.2902 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -2.1343 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.6207 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 0.3077 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 1.2025 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 -1.5058 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 0.8253 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -0.5262 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 0.5834 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 0.5993 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 1.1499 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 1.1659 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 1.4411 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 3.1386 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 2.2360 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 -2.5527 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -0.8227 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 0.3625 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 0.3910 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 1.3644 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 1.3929 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9317 1.8822 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 -2.0743 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 3.3858 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 3.7573 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 3.3887 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3
4.3 InChlKey
IPRIGHIBTRMTDP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(O2)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
