3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-1.1687 1.3560 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -2.9706 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5883 0.8282 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -1.8691 -0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 3.4326 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -0.8119 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 0.5584 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -1.4024 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 1.1330 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 -1.6261 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 0.3096 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -1.0671 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -1.4924 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 2.5692 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 -0.9426 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 3.3178 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 2.7326 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 -1.0732 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -0.1092 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -3.7766 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 0.9038 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 -0.8498 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -2.4185 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -2.0871 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.0355 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 4.3909 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 -0.0895 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 -1.5359 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 -1.6946 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -0.6318 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 0.8412 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5807 0.1545 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -2.7828 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -4.7489 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -3.9342 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -3.3315 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 1.4895 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 -0.0998 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 1.3971 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 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
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C16H18O5/c1-9(2)5-6-10-14-11(7-8-12(17)21-14)16(20-4)13(18)15(10)19-3/h5,7-8,18H,6H2,1-4H3
4.3 InChlKey
SBZHOADRHUVKKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C2=C1OC(=O)C=C2)OC)O)OC)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
