3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-3.9717 -0.4952 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 -1.3764 -1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -1.0545 -1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 1.1887 -0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 1.3824 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 0.4139 0.7169 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0994 0.7418 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 0.4027 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -1.0163 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -0.6545 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 1.6615 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 2.7513 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 -1.4730 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 0.0387 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -1.8992 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 -0.0779 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -0.5341 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 0.7867 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 0.6696 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 1.4080 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 -0.2932 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 1.3793 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 2.2555 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 0.7474 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 2.2261 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 2.7041 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 3.4794 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 3.1573 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 -2.5003 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 0.8054 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 -0.9126 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -2.4603 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 -2.6374 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 -1.3262 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -1.2636 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 -0.7441 -2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 -0.6044 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 0.1785 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 -1.5237 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1807 -1.3648 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 1.2267 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 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
4-(3,3-dihydroxybutyl)-3,5,5-trimethylcyclohex-2-ene-1,1-diol
4.2 InChl
InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3
4.3 InChlKey
APOIUMVPTCBLQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(CC(C1CCC(C)(O)O)(C)C)(O)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
