3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
1.6389 0.6831 1.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 0.4812 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 1.4785 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -1.1612 0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3138 0.9219 0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1021 0.3706 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -1.8526 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.1706 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2747 -1.3459 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 -1.5734 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -1.6892 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -0.7941 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 1.1870 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 2.4407 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 0.6829 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 -1.7179 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -2.9371 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 0.4753 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -1.6354 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -1.8346 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 -2.6480 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 -1.4025 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 -1.5967 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 -1.1517 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -2.7526 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 -1.0164 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 -1.0585 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 2.2665 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 2.7421 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 2.7526 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 3.0108 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 1.1263 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 0.3842 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
4.2 InChl
InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1
4.3 InChlKey
ORLGUEREMYIFNG-GRYCIOLGSA-N
4.4 Canonical SMILES
CC12CCC(C(C1=CC(=O)CC2)(C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]([C@](C1=CC(=O)CC2)(C)O)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 |
| 益智仁 |
Sharpleaf Galangal |
Alpinia oxyphylla |
7. 相关靶点
8. 相关疾病
