3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
6.5929 0.5059 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7887 0.4143 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 0.4882 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6261 -0.5390 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -1.9727 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2252 0.0779 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -2.2528 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 -1.1587 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 1.8510 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 0.5908 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 1.0963 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 -1.6264 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 0.8298 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 1.7985 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 3.2409 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 1.4830 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 0.1830 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 0.0052 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -1.2582 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 -2.4995 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 -1.2289 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 -0.0287 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 -0.3667 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 -0.4039 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -2.1611 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9814 -2.6648 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 -3.1966 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 -2.4060 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 1.8755 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 2.6897 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 2.0449 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 0.8100 -2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 1.3935 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 -0.3373 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 2.1019 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4358 -0.8191 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.1793 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -2.3054 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 -0.1770 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 3.3404 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 3.8947 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 3.6277 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 2.2935 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -0.6659 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 0.8932 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -2.4137 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -3.3815 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7186 -2.6885 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0566 -2.1486 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1600 1.3045 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 50 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
4.2 InChl
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14-
4.3 InChlKey
SHGAZHPCJJPHSC-CDMOMSTLSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C/C(=O)O)\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
