3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.0243 -0.8656 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 2.4822 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 0.0599 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 -2.4949 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 2.1744 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.9691 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -0.7336 1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2238 -1.4932 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 0.7029 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 -0.5858 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 0.1819 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 1.4681 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 1.8170 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2520 0.9283 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 -0.2557 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 -1.6598 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -0.1474 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 -1.4389 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 -0.2905 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 -0.6359 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -0.7052 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -1.0503 -1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 -1.0851 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 3.0446 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 0.3300 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 -3.1691 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 0.4525 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 -2.6664 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 -0.0068 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -0.6147 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 -1.3453 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 2.8369 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 2.3282 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 3.4717 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 3.8602 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8114 -0.5143 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 1.2412 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0689 0.4772 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 -2.4844 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 -3.9787 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 -3.6003 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5978 -1.4948 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 1.2784 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5314 0.7227 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 0.2618 3.0858 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 17 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 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
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
4.3 InChlKey
NBVTYGIYKCPHQN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)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 |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
| 撒是毛地黄 |
Thaps Foxglove |
Digitalis thapsii |
| 西洋参 |
American Ginseng |
Radix Pacis quinquefolii |
7. 相关靶点
8. 相关疾病
