3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-3.4000 -0.7541 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 1.2847 0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 -3.4522 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 2.6907 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 2.3009 0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 -1.0719 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 0.3182 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 -1.2190 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 0.1957 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -0.8156 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 -2.2082 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -2.0817 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 -0.8435 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 1.6412 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 0.1003 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 0.4909 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 1.6513 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 0.9251 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 0.4164 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 0.4308 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 -0.6724 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -2.2564 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 -2.9636 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 -1.4245 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 2.6096 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7528 0.6851 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 0.7951 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 1.4450 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 -0.2472 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8247 0.2926 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 2.1020 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 -0.0462 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 1.4251 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9825 -0.1546 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -4.1139 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 2.8024 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methylchromen-4-one
4.2 InChl
InChI=1S/C15H16O5/c1-8(7-16)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(2)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3/b8-3-
4.3 InChlKey
UXNWJSOMYWKDPT-BAQGIRSFSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)CC=C(C)CO)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C/C=C(/C)\CO)O
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 |
| 蛇床子 |
Common Cnidium Fruit |
Fructus Cnidii |
7. 相关靶点
8. 相关疾病
