3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.0274 1.6709 1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 -2.2427 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -0.9507 -1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 1.0985 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2666 0.6539 0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9621 0.5376 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 -0.0501 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -0.6851 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 1.4981 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 2.3382 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 0.2411 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 -1.3579 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -1.5953 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 -0.9885 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 0.0847 -0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6940 -0.2526 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -0.2332 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1440 1.4826 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -0.2241 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 0.2027 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 0.6981 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 1.7455 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 2.3816 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 2.6844 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 2.1203 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 3.1772 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 1.0158 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -0.7252 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -2.5445 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 2.4591 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -1.8652 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 -1.2225 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 -0.1539 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 1.0162 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 -1.2139 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 -0.3494 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 0.5207 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -1.0005 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 21 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 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3
4.3 InChlKey
CWOFGGNDZOPNFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(CCC(C)O)O)(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
