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
-0.1878 -0.9634 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 1.5533 1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -1.1336 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -1.2116 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -0.3853 -0.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9797 -0.4551 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -0.5088 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 1.0833 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -1.3683 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -2.6453 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 0.3209 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 0.9515 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 1.6822 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 1.8804 -1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 0.2301 0.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5801 0.9696 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 -1.4961 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -0.0654 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 -1.0009 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 -0.5601 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -1.9571 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 -1.8891 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -0.4061 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -3.1853 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -2.6508 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 -3.2283 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 1.3875 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4380 -0.0634 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 2.7282 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.8204 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 2.2919 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 2.7289 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 1.2957 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 0.6553 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 0.5247 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4407 0.8985 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 2.0277 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -1.1499 1.5754 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
(4S)-4-hydroxy-4-[(3R)-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/t10-,13-/m1/s1
4.3 InChlKey
CWOFGGNDZOPNFG-ZWNOBZJWSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(CC[C@@H](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
