3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.2334 0.4346 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 2.3820 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3166 1.7716 0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 -2.8173 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8098 -3.4686 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 0.2881 -2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -0.3737 2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -1.2403 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 0.0752 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -0.5547 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 1.0928 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 -2.2937 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 -1.5484 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 -0.0599 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -1.8554 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 0.7894 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -0.5284 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 0.3430 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 0.0103 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 0.8099 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5945 0.4771 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.8770 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 2.9676 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 2.4217 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.6094 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 -0.7603 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 1.1229 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 0.5351 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 1.2404 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -3.4372 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 2.4845 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 2.9355 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 4.0178 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9861 2.9117 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 3.1831 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 1.7039 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 0.0072 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -0.2547 3.1014 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 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 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-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3
4.3 InChlKey
GWRFNPJGKCUUSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C=CC=C3O)O)OC
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 |
| 地榆 |
Root of Garden Burnet |
Radix Sanguisorbae |
| 佛手 |
Finger Citron |
Fructus Citri sarcodactylis |
| 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
