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
-0.6271 0.8136 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -2.6468 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9312 2.7462 -0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 -1.9694 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5026 0.4555 -1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 -2.9456 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 1.0089 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 -0.6325 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -0.2987 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 0.6259 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 0.0429 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -1.5649 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 -1.8158 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -0.7633 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 1.7638 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 0.0901 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 1.6374 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 0.3195 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 0.3763 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 0.4139 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 0.6902 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 0.6428 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 -3.1713 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 2.5458 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 -0.7548 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 2.3903 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 2.7473 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 -0.1129 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 0.2871 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8232 0.2181 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 0.8566 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 -2.6855 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 -3.5117 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -4.0420 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -2.4597 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6034 1.9585 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7989 3.5324 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7508 2.1165 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 -1.5338 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 -1.0920 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 -0.5599 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5236 2.9575 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 2.7978 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0746 2.4809 0.6334 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 12 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
18 29 1 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)-5-hydroxy-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3
4.3 InChlKey
HHGPYJLEJGNWJA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)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 |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
| 广藿香 |
Pogostemon Cablin (Blanco) Benth. |
- |
7. 相关靶点
8. 相关疾病
