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
-0.0829 -0.8464 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 -0.3647 0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 2.6447 -0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 1.9020 0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 2.9067 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -2.8519 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 -0.6687 1.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2003 -0.9580 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 0.5792 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -0.6758 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 0.2794 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 -0.0447 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 1.7782 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 1.5453 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 0.6920 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 -1.8284 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 -0.4621 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 -1.7200 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 -0.2067 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -0.1898 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -0.5133 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 -0.4964 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8754 -0.6582 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1379 -0.3390 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 0.4967 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 -2.8093 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -0.0964 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -0.0670 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -0.6080 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 2.3571 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 2.6245 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3097 -2.5960 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -0.2936 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 0.5467 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 -1.2446 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 -1.0738 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 1.2319 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 0.9382 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2079 0.2040 3.2279 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 17 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 17 2 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 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3
4.3 InChlKey
XWIDINOKCRFVHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)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 |
| 澳大利亚红豆杉 |
Australia Yew |
Austrotaxus spicata |
| 菠菜 |
Spinish |
Spinacia oleracea |
| 旋覆花 |
Inula Flower |
Flos Inulae |
7. 相关靶点
8. 相关疾病
