3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
4.6633 0.0881 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 2.2340 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 0.7598 0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -2.8136 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 -2.7425 -0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7885 -1.4618 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 3.2311 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 0.0570 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 0.8443 -1.2651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6721 0.3410 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.0892 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 -0.0264 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8723 -1.4126 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8816 0.6857 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 -0.0590 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 -0.2504 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5747 -0.2931 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.3847 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 -0.4408 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -1.6322 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 0.7531 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 -0.4091 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -1.6885 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 -0.3555 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 1.9787 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 2.0365 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 0.8716 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7488 0.7757 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 -0.5981 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 1.0743 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2717 -1.9476 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -1.9540 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5983 -1.4900 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6546 0.7189 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7099 1.7043 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2713 0.1202 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 0.0153 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -0.3281 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 2.6943 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 -0.5632 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 2.8837 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7708 0.9220 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1942 -2.6401 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -2.2513 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 3.9291 0.3556 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 9 1 0 0 0 0
2 39 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 23 2 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 26 1 0 0 0 0
7 45 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 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3
4.3 InChlKey
UFWHTSBKDGUFOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)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
