3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.0630 -0.9239 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 2.5491 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 1.8765 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 2.8528 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -0.1421 2.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -0.1932 -2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3985 -2.8564 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 0.5309 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 0.1902 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 -0.7332 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 -0.1549 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 1.4627 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 1.7174 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 0.6646 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -1.8740 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -0.3068 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 -0.3327 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 -1.7448 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 -0.4779 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2396 -0.6341 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -0.6597 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 -0.8105 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 -2.8620 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2804 -0.3754 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 -0.7533 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 -0.8005 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9671 -1.0653 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 2.2478 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 2.5937 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 0.0285 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.3536 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 -2.5828 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 18 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H
4.3 InChlKey
NULZZCUABWZIRV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)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 |
| 滇黄芩 |
Yunnan Skullcap |
Scutellaria amoena |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
7. 相关靶点
8. 相关疾病
