3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.1246 -0.0928 1.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -0.3441 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 0.6981 2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -0.0134 -0.7889 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2694 1.0467 -0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2567 0.5744 -0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4302 -1.3158 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 0.3982 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -2.3382 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 -0.3762 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 -0.6978 0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6433 -1.5819 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -0.5040 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -1.7370 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 2.2613 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 1.2826 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 2.7400 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 1.4454 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 1.3033 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -0.0214 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 1.1650 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -3.1599 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -2.7920 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 -0.7948 -2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 0.4983 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -1.1170 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 -1.3026 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8042 -2.5157 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 -2.4691 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -1.4817 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 3.0329 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 2.7120 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 1.9966 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 -0.8054 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 2.8715 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 3.3242 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 3.0972 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 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
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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 17 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C14H20O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11,13,16H,4-6H2,1-3H3/t8-,11-,13-,14+/m0/s1
4.3 InChlKey
FGCAXJRHYZZZEO-XBEUXYKBSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H](C=C2[C@@]1([C@H](C(=O)CC2)C(=O)C)C)O
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
