3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.4432 -0.7094 0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 1.7732 -0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 2.7893 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 -2.9092 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 2.8996 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 -0.6649 -1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8244 -0.4738 0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 0.5882 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -0.6152 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 0.4452 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 0.2039 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 1.8150 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 1.6656 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 0.6239 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -1.7929 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 -1.7614 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 -0.5553 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 -0.1204 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 0.2994 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -0.3490 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 -0.2533 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 0.0708 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 2.5310 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 -4.1065 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -2.0490 -2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6885 0.6551 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -2.6991 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6603 -0.5375 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 -0.1965 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.5506 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 0.1463 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 2.5565 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 2.6761 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 2.0274 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 3.5103 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -4.3576 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 -4.9194 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 -4.0568 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 -2.4843 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 -2.5918 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 -2.1381 -2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4461 1.4025 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 1.0978 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7165 0.3169 0.8420 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 14 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 12 2 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 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
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,21H,1-4H3
4.3 InChlKey
AAASNKNLMQBKFV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)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 |
| 穿心莲 |
all-grass of Common Androgrphis |
Herba andrographitis |
7. 相关靶点
8. 相关疾病
