3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
0.0639 -0.1673 2.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 0.5042 -1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 0.2377 -1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 -1.2341 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.0032 0.6918 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0015 -1.0012 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 1.3101 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 -2.5428 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.4740 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 0.0875 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 0.3246 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 1.4448 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 2.4906 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -0.0208 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 0.0523 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 1.2402 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -1.2550 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 -1.0205 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 -1.7949 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2584 -2.5009 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -3.3905 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -2.7873 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -2.2979 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -0.5951 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 -1.7450 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 0.2428 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 2.3810 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 -1.0525 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 2.7116 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 3.3969 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 2.2860 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -0.1704 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 1.1569 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 2.1841 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1057 1.3197 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -1.2287 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 -1.4551 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -2.1045 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 0.2792 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 28 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 39 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 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 3 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
12 27 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-(3-hydroxy-3-methylbut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C14H22O3/c1-10-8-11(15)9-12(2,3)14(10,17)7-6-13(4,5)16/h6-8,16-17H,9H2,1-5H3
4.3 InChlKey
OGWBHAKVXXXKBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)(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
