3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
1.9690 -0.6987 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 0.2921 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 -2.3605 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 -1.5015 0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 1.1980 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3906 0.0861 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -0.5577 -0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6455 -0.1651 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -0.1063 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 -0.0128 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 0.0636 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 -0.3033 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -1.0316 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 1.2524 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 0.4579 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 -0.5980 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -0.3086 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 1.6859 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 0.7606 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 0.0827 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5782 0.4695 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1496 -1.8038 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5878 2.6027 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2495 0.4964 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -1.6489 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -0.5749 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 0.9217 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9492 1.9902 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 0.7472 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 -0.6078 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 2.7554 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 0.7834 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 -2.8537 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9333 -2.5661 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 -0.9128 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -2.1980 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6664 2.7714 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2850 2.9748 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1146 3.1555 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2769 0.4386 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1830 -0.1831 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0706 1.5394 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 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
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 21 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 21 1 0 0 0 0
21 32 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
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxy-3,4-dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-21-10-4-5-12-15(8-10)24-9-13(16(12)19)11-6-7-14(22-2)18(23-3)17(11)20/h4-8,13,20H,9H2,1-3H3
4.3 InChlKey
ZBQLNLXUUBOEOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(CO2)C3=C(C(=C(C=C3)OC)OC)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
