3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.7939 -0.8590 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 2.6749 0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 1.7274 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 -0.7280 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 2.8312 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1098 -0.4617 2.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -0.4873 -2.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 -3.0190 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 0.2973 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 0.4906 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 -0.7407 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 0.0288 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 1.5448 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 1.7216 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 0.5503 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 -0.1046 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 -0.0921 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 -1.9225 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -0.3462 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 -0.3586 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 -1.8673 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9460 -0.6332 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -0.4795 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3460 0.2328 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -0.0122 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 0.0101 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 -2.8850 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0325 -0.5884 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 2.4229 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2794 2.4783 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 -0.6353 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -1.0191 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9666 -2.7954 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8350 1.1790 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7619 -0.1852 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 0.4434 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 20 1 0 0 0 0
7 32 1 0 0 0 0
8 21 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 18 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
22 28 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
4.2 InChl
InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
4.3 InChlKey
HKEQVXVLTOSXLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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 |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
7. 相关靶点
8. 相关疾病
