3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.3637 0.6887 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 -2.7599 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 2.8727 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -2.0511 0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 -3.0380 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 2.6335 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 0.8334 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 -0.7357 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 0.5114 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 -0.4236 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 -1.6794 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 -1.9181 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 1.6486 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -0.0938 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -0.8560 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 1.5327 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.2828 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 -0.1117 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 0.2362 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 0.1999 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 0.5479 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.5298 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -3.3491 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 3.3371 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 1.1616 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 0.1897 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 -0.3556 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 0.2550 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 0.1863 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 0.7952 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6867 -2.7682 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 -2.6691 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 -3.7206 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -4.2080 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 2.3628 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 3.1634 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 4.4166 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.8721 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5816 0.3163 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 2.0699 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6304 1.3752 0.6990 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 13 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 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
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)15-18(24-3)14(21)13-11(19)8-12(20)16(23-2)17(13)25-15/h4-8,19-20H,1-3H3
4.3 InChlKey
RXQVMRRNRHSOTC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)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 |
| 三角粉叶蕨 |
Goldback Fern |
Pityrogramma triangularis |
| 小型化岩蔷薇 |
- |
Cistus parviflorus |
7. 相关靶点
8. 相关疾病
