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
-1.9439 1.2332 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 -0.8947 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 1.2231 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 1.2462 0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 0.6039 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -0.8589 0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0799 -1.6825 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 -0.9088 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8041 0.4801 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 1.4428 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 0.7174 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -1.5864 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 1.1797 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 -0.8902 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 0.4842 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 -1.5532 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -0.8470 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 0.6111 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -1.3266 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 -2.6107 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.9456 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2841 1.0353 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 2.4791 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 1.4968 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 0.2884 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 0.2162 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 1.7668 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 -2.6631 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 2.2550 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 -0.4289 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 -2.6251 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0202 -1.3345 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 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 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3
4.3 InChlKey
BGXFQDFSVDZUIW-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
