3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.4521 -0.5534 1.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 0.6441 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 0.3820 -0.7723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6699 -0.8171 -1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7030 -0.1305 -0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6697 -1.8484 0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7273 -1.1552 0.7187 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7619 -2.3102 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 1.0011 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0666 -0.2760 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 1.3536 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 -3.0818 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 0.5970 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 1.4574 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 1.8912 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 0.4290 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 2.4173 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 0.9313 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 -1.3372 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0434 -0.6791 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 -1.3826 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -1.6112 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -2.9084 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 -2.9682 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 1.6297 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 0.3351 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -1.0888 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 2.0368 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 -3.5429 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 -3.8356 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 -2.8274 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 2.4680 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 1.3075 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 2.6222 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3984 -0.3383 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8345 1.2189 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0885 0.0061 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 -1.2502 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 1.8775 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 3.0151 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 3.1094 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 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 8 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m1/s1
4.3 InChlKey
KLDSZMWMGCWFKH-ONAWRNRTSA-N
4.4 Canonical SMILES
CC1CC(C(C2C1CC(=O)C(=C2)C)C(C)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@H]([C@H]([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
