3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.6944 -0.9249 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 1.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 -3.1530 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 -1.6913 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 0.2531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 0.4459 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -0.7873 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 1.5725 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 0.4663 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 1.6694 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 0.1611 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 0.1607 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -1.9821 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 -0.6909 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 0.6489 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 3.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 2.4852 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 2.6379 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 0.9819 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9564 -0.7862 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 0.1806 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 0.1799 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 -0.7866 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1305 0.9815 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -2.9351 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 0.7162 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 3.1320 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 3.6639 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 3.6642 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -3.0156 0.0015 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 9 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C15H14O4/c1-8-6-10(16)13-11(17)7-12-9(14(13)18-8)4-5-15(2,3)19-12/h4-7,17H,1-3H3
4.3 InChlKey
YQAACNBUDADMIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C3=C(C=C2O)OC(C=C3)(C)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
