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
0.5959 -2.6466 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 0.6132 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0481 -0.9060 0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2672 1.1704 -0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8498 0.7923 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6516 -0.0371 -0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3091 1.3584 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -1.5191 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 0.9597 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -1.7532 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 -1.2004 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 2.6407 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -0.3641 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1238 0.2007 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 0.7740 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -0.0829 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -1.2598 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 0.5941 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 0.5055 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1175 1.8525 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 0.2675 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 1.3110 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 0.9244 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 2.4154 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -2.1069 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 -1.9166 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 1.7505 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 1.0466 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -2.1443 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 3.3061 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 2.9474 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 2.8067 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -0.6416 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 1.7461 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 0.1029 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 0.9216 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 0.0955 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -0.4982 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,5S,8aS)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
4.2 InChl
InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h5,7,11-13H,1,6,8-9H2,2-4H3/t11-,12+,13+,15+/m0/s1
4.3 InChlKey
CSROQEWHHKSXKD-KYEXWDHISA-N
4.4 Canonical SMILES
C[C@H]1CC=C[C@H]2[C@@]1(C[C@@H](CC2=O)C(=C)C)C
4.5 lsomeric SMILES
-
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
