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
-4.2464 0.3365 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 1.9302 -1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -0.9123 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 -1.4298 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -1.0460 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 0.0456 0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0258 -0.1843 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 1.3101 0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5596 1.0535 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 -2.3618 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 -2.2292 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 -0.4316 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 2.3160 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 0.4084 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 0.0984 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 1.0962 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 -1.9253 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 -0.7028 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -0.2873 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 2.0208 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 -2.8040 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -1.8290 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -3.1952 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6495 -2.6650 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -3.0584 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -1.5908 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -1.3322 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 2.9900 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 2.8561 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 2.1406 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 -0.4845 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2525 2.0711 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 1.2920 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5188 0.5602 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 1.7608 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 1.6928 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 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 33 1 0 0 0 0
15 16 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
4.2 InChl
InChI=1S/C13H20O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11-12,15-16H,7H2,1-4H3/b6-5+/t11-,12+/m0/s1
4.3 InChlKey
FXRGLHAKDUTPCV-CYLBZQBVSA-N
4.4 Canonical SMILES
CC1=C(C(CC(C1O)O)(C)C)C=CC(=O)C
4.5 lsomeric SMILES
CC1=C(C(C[C@@H]([C@@H]1O)O)(C)C)/C=C/C(=O)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
