3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-0.2656 0.7790 1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 -1.2066 -1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 -1.4150 -0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 1.2640 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 0.2668 0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0003 0.6427 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -1.1343 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 1.5941 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 2.6196 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 0.1679 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -0.7448 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 -1.5834 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 -2.0416 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -0.0223 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4298 -0.1194 -0.7876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4730 0.9332 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 1.2712 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 0.5700 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 2.1185 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 0.6985 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 2.2456 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 3.3027 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0432 2.5120 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 3.1187 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 0.2041 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 -2.5832 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 1.6433 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -1.6026 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -3.0187 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -2.2232 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -0.1118 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.0165 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 0.8227 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 0.8209 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 1.9461 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 -1.4943 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 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 2 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 26 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 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
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1
4.3 InChlKey
KPQMCAKZRXOZLB-ZOLRFCATSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/[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
