3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.5195 0.9450 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -1.5607 0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.6931 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 3.1513 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.2687 -0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7337 -1.4399 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -0.3732 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 -1.6096 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 -0.0515 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 0.8390 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 -0.4067 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 2.0258 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 -0.7075 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 0.8044 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 0.7808 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 1.9948 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -0.5076 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 1.0044 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 0.3483 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 -2.2752 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -0.4545 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -2.3662 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -1.2673 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 2.9735 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -1.3783 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 1.3170 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 0.7568 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 -1.0189 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 1.6684 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5038 0.5032 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 -1.7369 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -2.4216 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -3.2547 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 2.9457 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3
4.3 InChlKey
QQQCWVDPMPFUGF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)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 |
| 草豆蔻 |
Katsumada Galangal |
Alpinia katsumadai |
| 大草寇 |
Beautiful Galangal |
Alpinia speciosa |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
7. 相关靶点
8. 相关疾病
