3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.4421 0.6904 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 -2.8652 0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 -1.6947 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 0.4481 1.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 2.9740 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 0.1347 -0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 -0.5604 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2404 -1.6662 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -0.3748 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -0.5673 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 -1.8061 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 0.6170 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -0.0452 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 -0.5327 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.5685 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 1.8104 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 0.1268 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 0.6242 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 1.8117 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -0.3607 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 -0.0310 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 1.8356 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -0.8167 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 -2.6205 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 -1.4479 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 0.0912 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 -0.7892 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 2.7374 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6843 0.6338 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -0.4849 -2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -1.4775 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 2.7925 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0967 0.3200 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0808 2.3437 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 2.3058 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 1.9289 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3
4.3 InChlKey
FTODBIPDTXRIGS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
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
