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
-2.1542 1.0101 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 1.0998 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 2.3745 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 1.1645 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 0.3216 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 0.2812 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -1.1168 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 -1.1874 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 0.7952 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 0.7956 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -1.8672 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 1.0125 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 -1.7849 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -1.0583 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 0.3312 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -1.7048 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 -0.9706 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 0.5037 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 -1.7408 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 1.8890 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 0.5055 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1822 0.3814 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 1.8894 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 0.3819 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 0.5063 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -2.9504 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 -2.8731 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -2.7880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -1.4459 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 2.6977 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 12 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 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 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 15 2 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 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
10-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C14H12O4/c1-14(2)6-5-9-7-8-3-4-10(15)17-12(8)11(16)13(9)18-14/h3-7,16H,1-2H3
4.3 InChlKey
IJOQSHYTDUMDRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)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
