3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.4238 2.1176 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 -2.5829 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4556 0.1152 1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 -1.3983 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 -0.3970 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 -0.2445 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 0.9889 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 0.8964 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 1.1120 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 0.8481 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 -0.3500 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -1.3615 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -1.2354 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 -0.0017 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 0.5172 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 2.0042 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 2.4316 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 -2.4248 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 1.5400 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1168 -0.8128 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4762 1.2327 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1583 -1.1202 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 -0.0973 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1721 -1.7774 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 0.1353 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 1.8151 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 2.9625 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 2.3591 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7894 2.7583 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 3.2329 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1784 -3.3422 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -2.5455 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4228 -2.3357 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 2.5804 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -1.6199 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -2.5440 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 2.0336 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 -2.1735 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 1.0191 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0020 -1.8315 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 -2.3307 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5225 -2.2293 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 11 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylchromen-4-one
4.2 InChl
InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3
4.3 InChlKey
BUTFXZVBLOLETI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C)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 |
| 寸冬 |
Root of Dwarf Lilyturf. |
Radix Ophiopogonis |
| 连心麦冬 |
Root of Dwarf Lilyturf. |
Radix Ophiopogonis |
| 麦冬 |
Liriope Equivalent plant: Liriope spicata var prol |
Ophiopogon japonicus |
7. 相关靶点
8. 相关疾病
