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
-0.5275 -0.8054 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 2.5810 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 -2.4598 -0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 2.2358 -0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 3.0572 0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 -0.9164 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7092 -1.4046 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 0.7675 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 0.2532 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -0.5300 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 1.5500 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 -0.1809 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 1.8960 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 0.9883 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 -1.6170 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -1.4008 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 -0.1007 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5410 -0.3469 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 -0.4264 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 -0.7579 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 -0.8375 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 -1.0032 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 2.9983 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -3.7613 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3509 0.2215 -2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -2.6033 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6774 0.0621 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -0.1700 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 -0.3021 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -1.0270 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 2.9100 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 3.3898 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 2.2046 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 3.8124 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 -3.9047 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 -4.4822 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -3.9793 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -1.5068 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0447 0.5747 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 1.0254 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 -0.0722 -3.0369 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 16 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 38 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 2 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 22 2 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 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 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-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
4.3 InChlKey
KQFUXLQBMQGNRT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)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 |
| 丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
| 茯苓 |
Indian Bread |
Poria |
| 广藿香 |
Pogostemon Cablin (Blanco) Benth. |
- |
| 光洁秋海棠 |
Glabrate Begonia |
Begonia glabra |
| 霍香 |
Wrinkled Gianthyssop |
Agastache rugosus |
| 南川冠唇花 |
Prain Microtoena |
Microtoena prainiana |
7. 相关靶点
8. 相关疾病
