3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
0.0220 -0.8467 0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 1.8260 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0394 2.6887 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 -0.4620 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 -2.9233 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 2.8679 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -0.4481 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2471 -0.9123 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 0.5408 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -0.7007 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 0.2911 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 0.6293 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 1.5494 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 1.7516 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1960 -0.0238 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -0.5358 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 -1.8646 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 -1.7806 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -0.0889 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -0.2565 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 -0.3865 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9189 -0.6193 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -0.5541 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 2.4749 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 3.2052 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -0.5075 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 -3.3855 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 0.7607 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 -2.2896 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -2.8350 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 0.0841 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -0.2095 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -0.7337 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0812 1.9704 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 2.4912 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5842 3.5054 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 4.1354 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 3.4440 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 2.5239 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3156 -0.4347 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 -1.4534 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 0.3335 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -3.6196 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 -4.2973 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 -2.6370 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2008 0.5494 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 1.5222 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 1.1299 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2906 -2.7284 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7008 -2.3592 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 -2.8426 1.3949 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 12 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 14 2 0 0 0 0
7 21 1 0 0 0 0
7 28 1 0 0 0 0
8 22 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 17 2 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
22 23 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
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one
4.2 InChl
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3
4.3 InChlKey
CHXSDKWBSFDZEU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)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 |
| 黄精叶 |
Negundo Chastetree Leaf |
Vitex negundo |
7. 相关靶点
8. 相关疾病
