3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.0835 -0.9591 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 2.5177 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4126 -0.4260 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8774 1.8250 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 2.8064 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -2.9228 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 -0.7024 2.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 -1.1308 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 0.4842 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 -0.7759 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 0.1592 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.4281 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 1.6745 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 0.6102 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -0.1780 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0706 -1.9203 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 -0.5360 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -1.7988 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -0.2837 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 -0.3918 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 -0.6033 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -0.7110 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 -0.8169 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 2.9787 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0281 -0.3272 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -2.9050 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -0.1294 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -0.3135 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 -0.8765 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 2.5417 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 2.2362 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 3.2959 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 3.8537 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 -2.6604 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1112 -0.2808 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7045 0.5843 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 -1.2035 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 -0.5765 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -1.5058 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 21 1 0 0 0 0
7 38 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
4.3 InChlKey
KIGVXRGRNLQNNI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 芦根 |
Reed rhizome |
Rhizoma Phragmitis |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 木菊 |
- |
- |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
7. 相关靶点
8. 相关疾病
