3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-2.4959 -0.5588 0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 1.2752 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 -3.0461 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 2.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.7516 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 0.4236 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -0.6694 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 1.9172 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.8188 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 0.8224 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 1.7707 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 0.1745 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 -1.1223 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -1.9750 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 -2.2018 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0724 -1.3144 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 -0.2635 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 1.1193 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 2.9220 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 0.7247 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 -0.0124 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 1.7574 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 -0.0087 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 0.7311 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 1.7612 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 2.6326 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 -3.2200 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 -2.3244 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -0.4025 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -3.8653 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 14 2 0 0 0 0
8 11 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
4.2 InChl
InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3
4.3 InChlKey
OYPWMLRFDXSKJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C3C(=CC(=C2O1)O)C=CC(=O)O3)C
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
