3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.1668 0.5135 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 2.5075 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 -2.2454 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 0.0182 0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -3.2459 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 2.3034 0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4881 0.5223 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -0.9168 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 0.3399 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 -0.6116 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -1.0336 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9370 -2.1128 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 -0.3114 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 1.4902 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 -1.8728 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3719 1.3778 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 0.1187 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 0.8668 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 -1.2044 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 1.1500 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -0.9211 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 0.2562 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 3.0112 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 2.4716 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -2.7502 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 1.5737 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -2.1210 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 -1.6236 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -2.9653 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5675 -0.9249 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1506 2.2712 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 3.2855 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 3.9061 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 2.3360 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9325 -0.2059 -0.7424 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 16 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
4.3 InChlKey
QWUHUBDKQQPMQG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)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 |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 黑芝麻 |
Black Sesame |
Semen Sesami Nigrum |
| 胡麻叶 |
Oriental Sesame Leaf |
Sesamum indicum |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
| 蓝萼香茶菜 |
Bluesepal Rabdosia |
Isodon japonica var. glaucocalyx |
| 卢氏冬凌草 |
Lushien Rabdosia |
Isodon rubescens var. lushiensis |
| 尾叶香茶菜 |
Taillikeleaf Rabdosia |
Rabdosia excisa |
| 香茶菜 |
Common Rabdosia |
Isodon amethystoides |
7. 相关靶点
8. 相关疾病
