3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-2.7878 1.2302 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -0.5668 -2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 1.7323 0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3746 0.9630 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 3.0613 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 0.8982 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 0.5422 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 0.6767 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 -0.4512 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 -0.1648 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 -0.0306 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 -0.3811 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -1.5978 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -1.2062 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -1.8804 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 -2.8250 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 1.9762 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 2.9204 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 3.6643 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 3.6444 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 0.7583 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 0.9976 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.2457 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -0.2750 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 -2.1967 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 -0.6607 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -1.3531 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -2.5624 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -0.9837 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -2.3505 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 -3.3666 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 -3.4934 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -2.5827 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 -0.2811 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one
4.2 InChl
InChI=1S/C14H18O2/c1-9(2)7-14(16)11(4)12-6-5-10(3)13(15)8-12/h5-8,11,15H,1-4H3
4.3 InChlKey
WZHLEYQOLDOTEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(C)C(=O)C=C(C)C)O
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
