3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.2687 0.9136 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8613 1.6779 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -2.4774 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 2.1927 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 2.8693 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 -0.0067 2.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5614 -0.7945 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 -0.1002 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9506 -1.3596 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 -1.9375 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 -0.8435 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 0.4959 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5773 0.5169 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 -0.3958 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 -1.1677 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 -0.1649 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 1.5020 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 1.1551 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -0.4571 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 0.5266 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 1.9478 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 0.1788 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 -3.2030 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 -0.0735 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 0.1037 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5678 -0.4005 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 -0.2232 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 -0.4754 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 -2.1224 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 -1.0948 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -2.4510 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -2.6793 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4720 0.8154 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4235 -0.1722 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2896 -1.1028 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 0.5172 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 -0.8160 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 2.5432 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 -1.4927 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 2.2860 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -2.7511 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 -3.2524 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -4.2221 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 0.2981 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 -0.5972 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0711 -0.2798 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 -0.2128 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8737 -0.9360 0.6653 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 13 1 0 0 0 0
2 40 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 28 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3
4.3 InChlKey
MOBCUWLJOZHPQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
