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
1.8277 -1.3336 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 1.4462 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -1.1896 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 -1.1397 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 -0.7164 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 0.8026 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -0.5500 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 0.8462 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -1.2600 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 -1.2535 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 1.5319 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 1.5753 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -1.2212 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 0.9098 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 -0.4807 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 1.6208 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 0.9430 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1368 -0.5312 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -2.3560 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -0.9258 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8905 -0.9380 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -2.3495 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8726 -0.9301 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -0.9157 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0436 2.6161 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 2.6636 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 -2.3072 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 2.7051 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 2.4068 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 1.4664 -0.0041 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 6 1 0 0 0 0
2 29 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 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 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
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 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 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C14H12O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-7,15H,1-2H3
4.3 InChlKey
FMYNVGVODWZNCM-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
