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
0.1786 -0.3925 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -2.3692 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 -1.7723 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 2.8614 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 -0.0710 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 3.5349 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 0.2812 -2.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 1.2841 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -0.0392 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 0.6133 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -1.0719 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 0.1227 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 2.3531 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 1.5853 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 1.9215 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -0.7753 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 0.5504 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -0.1999 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 -0.0240 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5050 -0.6630 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 -0.4871 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 -0.8066 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -2.9007 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 -2.3302 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 -1.2050 2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 2.6868 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 0.7769 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 -0.9136 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -0.6040 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1876 -1.1671 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 3.4919 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -2.3388 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -2.8822 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1568 -3.9391 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 0.1171 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 -2.7735 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 -3.1159 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 -1.5652 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 -0.8829 3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -1.9589 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -1.6431 1.9820 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 18 1 0 0 0 0
5 25 1 0 0 0 0
6 13 2 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 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 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
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-7,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-12-6-4-5-9(19)16(12)13-7-10(20)15-11(21)8-14(23-2)17(24-3)18(15)25-13/h4-8,19,21H,1-3H3
4.3 InChlKey
IYMNRCWUEDWTPE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)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 |
| 百合 |
Bulb of Greenish Lily |
Bulbus Lilii |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
7. 相关靶点
8. 相关疾病
