3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.1213 0.2890 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -1.5950 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 -3.0241 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 2.9362 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 1.6440 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 0.7622 1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8213 0.7508 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 -0.0586 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 -0.6065 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 -0.5735 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.5731 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1963 1.8721 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 1.8727 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 0.4657 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -1.8351 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 0.5272 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 -0.1894 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 -1.8780 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -0.6994 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 0.3937 -3.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -1.6270 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 1.7929 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 -1.1278 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 0.0195 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 2.8416 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 1.5001 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 -2.8284 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -0.7443 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 0.8660 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 1.4320 -3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 0.3794 -3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 -0.1805 -3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -2.2701 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 -1.7520 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -2.0112 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -2.8890 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 2.4379 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
4.2 InChl
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
4.3 InChlKey
NEZONWMXZKDMKF-JTQLQIEISA-N
4.4 Canonical SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
4.5 lsomeric SMILES
CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
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 |
| 高贵假紫草 |
Noble Arnebia |
Arnebia nobilis |
7. 相关靶点
8. 相关疾病
