3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
3.9512 1.4894 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 -0.0686 -1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -2.5727 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 -1.4895 1.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -0.5325 2.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 2.0994 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 -1.4932 -0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4856 -0.7273 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 0.9592 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -1.3348 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9013 -0.5839 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -1.1527 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 -1.3027 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 0.7131 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -0.3452 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 0.5671 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 -0.4448 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 -1.1734 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 1.2872 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 0.1664 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0630 1.0014 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 1.9195 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -0.0488 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 1.0019 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 0.7688 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 1.2967 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 -2.5635 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6155 -1.4361 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -2.1233 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 1.0552 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2516 -0.8770 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 -2.1775 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 2.2977 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0699 2.0132 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 0.3538 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1009 0.6832 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2903 1.9377 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 2.9471 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 1.6425 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 1.4135 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 1.0062 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -2.7711 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 -0.2082 2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9701 2.3742 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 12 2 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 23 2 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3
4.3 InChlKey
JNDPLDZUOFZXIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=CC(=CC(=C4C3=O)O)O)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
| 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
