3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.2022 0.0174 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2918 -0.6793 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 1.9831 1.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4803 1.3685 -1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 -0.1216 2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -0.3833 -3.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 -0.0430 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 1.1312 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 2.8485 0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 0.8648 0.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2810 1.2542 -0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3759 0.4922 1.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3721 0.2035 -1.4698 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5009 -0.4930 0.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9159 0.6270 -2.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 -1.5290 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -1.1254 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 -2.0741 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 -2.8469 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 0.1985 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 0.5745 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 -1.6748 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -0.3563 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -3.3964 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 -3.7788 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 1.9579 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 1.2588 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 2.2433 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6787 1.4786 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 0.0436 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 2.2378 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 1.3939 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -0.7618 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 -1.4500 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 1.5542 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 0.7642 -3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0507 2.2030 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9145 0.4985 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -0.9244 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -0.0909 -4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -3.1812 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 -2.3939 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 -4.1424 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -4.8064 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 3.2526 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 0.7020 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3529 0.8279 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0028 2.5132 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7873 1.2462 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 20 1 0 0 0 0
8 46 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 45 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
4.2 InChl
InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
4.3 InChlKey
SBVZTBIAKFTNIJ-CZNQJBLBSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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 |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 几内亚格木 |
Red-water Tree |
Erythrophleum guineense |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
| 象牙海岸格木 |
Ivory Coast Erythrophleum |
Erythrophleum ivorense |
7. 相关靶点
8. 相关疾病
