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
4.1184 1.8414 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 1.7029 -1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 0.5189 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 -1.2903 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2491 -1.8975 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 0.1492 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -1.3301 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 -0.2572 -0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1729 -1.7286 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 0.3092 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 -2.1532 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 -0.5049 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 1.1811 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 0.9179 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 -0.1060 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 2.6228 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 0.7068 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -0.6825 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -2.9648 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 -1.4240 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 -0.9381 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -2.3643 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 0.2881 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 -2.1091 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -2.3574 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -0.2018 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 1.3507 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -3.1685 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -1.7299 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.2473 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -0.5044 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 -0.9037 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 2.8704 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 3.2906 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 2.8691 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 -1.2915 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 -0.5621 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 2.2522 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 17 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 11 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H20O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h11H,1,4-8H2,2-3H3,(H,17,18)/t11-,15+/m1/s1
4.3 InChlKey
RDGFGQJFNSCICW-ABAIWWIYSA-N
4.4 Canonical SMILES
CC1=C2CC(CCC2(CCC1=O)C)C(=C)C(=O)O
4.5 lsomeric SMILES
CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C(=O)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
