3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.4865 -0.7808 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 2.9568 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 1.8901 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 -0.4105 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -2.8685 -0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7515 -0.6193 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 0.3413 0.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7937 1.6388 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 0.6163 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 1.8442 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 0.0847 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 -0.6285 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 0.6958 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -1.7968 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -0.0340 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -0.0328 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.4763 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 -1.7196 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -0.2706 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -0.2693 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 -0.3881 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6121 0.2272 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 0.4032 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 2.4906 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 1.6204 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 -2.7674 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 0.0551 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 0.0449 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 -0.3624 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 -0.3616 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 1.7724 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 -2.6300 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4192 -0.4153 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 0.3779 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 1.1820 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 -0.6721 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-5,7,12,17,19-20H,6H2,1H3
4.3 InChlKey
FCXRFTLSXMRXTM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)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 |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
7. 相关靶点
8. 相关疾病
