3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.3338 0.9758 -1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -0.5889 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 0.7885 1.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2143 -0.4312 0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6555 0.0382 0.4461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6676 1.8448 -0.1055 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7686 2.2748 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 0.2716 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -1.0964 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6399 1.0678 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 -1.3281 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 3.0915 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -0.5575 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -1.3928 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -0.5475 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -2.1262 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 -2.2843 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 1.2780 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2466 -1.0228 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 0.5815 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 1.4019 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 2.9111 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 2.8458 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -0.3649 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 1.0965 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 -1.6101 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -1.9876 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 3.5310 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 3.8545 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 2.8610 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 0.1343 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -1.3667 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -0.0303 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 -2.6852 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7461 -1.6556 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 -2.8689 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -1.6913 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -2.8657 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.9920 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 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 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
4.2 InChl
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1
4.3 InChlKey
CUTPLKRCZNTUMR-ZFVXVEAMSA-N
4.4 Canonical SMILES
CC1CC(=O)C(C2C1CC(=O)C(=C2)C)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)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
7. 相关靶点
8. 相关疾病
