3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-1.5474 2.0516 -0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -1.9366 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 3.8007 -0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 -2.2551 1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 -1.1459 -1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1581 0.4590 1.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0498 1.9817 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -0.0833 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 0.0286 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 0.7063 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 2.6831 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -1.5024 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3898 -0.7272 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6879 0.3897 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 0.2112 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -1.0688 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -1.1215 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -0.0046 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -0.7602 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -1.7062 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 0.0693 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 2.4176 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 2.2301 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 -1.0169 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 0.9702 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 0.8814 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -1.7103 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 0.2815 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 -2.5438 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -1.0016 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2409 -2.0876 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 -0.8096 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hydroxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
4.2 InChl
InChI=1S/C15H12O5/c1-8-6-12-14(15(18)19-8)11(7-13(17)20-12)9-2-4-10(16)5-3-9/h2-6,11,16H,7H2,1H3
4.3 InChlKey
GXYISIYTMCMEIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(CC(=O)O2)C3=CC=C(C=C3)O)C(=O)O1
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
