3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.3475 2.0733 -1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 0.7120 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -1.0758 0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 -1.3209 -0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0172 0.0852 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1432 -1.9273 0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1079 0.9260 -0.3435 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3472 -1.3464 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -1.3406 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.1502 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 0.8368 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 -3.4540 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 1.3698 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 -0.6855 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 0.4988 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 2.1530 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 1.2619 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 1.0835 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -1.9624 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 -0.0903 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 -1.6879 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -1.7950 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 -1.5367 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -2.3810 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 -0.8480 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 1.7091 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -3.8910 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 -3.8739 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 -3.7746 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 2.6503 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.5143 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6317 2.8346 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 2.8031 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 1.6345 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 2.1250 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 0.6202 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 1.4268 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 0.5090 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 10 2 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,8R,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
4.2 InChl
InChI=1S/C15H20O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12,18H,1,6-7H2,2-4H3/t9-,11+,12+,15-/m1/s1
4.3 InChlKey
GMEQWOXALWTOIS-CKRXIKOQSA-N
4.4 Canonical SMILES
CC1CC(=O)C(C2C1CC(=O)C(=C2)C)(C(=C)C)O
4.5 lsomeric SMILES
C[C@@H]1CC(=O)[C@]([C@@H]2[C@H]1CC(=O)C(=C2)C)(C(=C)C)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
7. 相关靶点
8. 相关疾病
