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
-3.3841 0.9419 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -0.9067 -1.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 -2.2342 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8982 0.9630 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 -2.1912 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 -0.4796 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 -1.1811 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -0.8784 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -3.2945 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 1.8609 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 1.5465 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -0.2932 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -0.2718 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 0.9504 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 0.9719 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.5830 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 2.9131 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 -2.5528 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 -3.1719 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -1.9561 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 -1.0951 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 -0.4778 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6186 -3.3400 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -4.2855 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -3.0954 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 1.8889 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.5305 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 2.8858 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 0.9438 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 2.5553 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 1.5965 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 -0.7755 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 -0.7308 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6515 0.6920 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 1.4173 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 1.4561 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 3.0379 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 3.0246 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 3.7127 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
8 12 2 0 0 0 0
8 13 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 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-2-methyl-6-(4-methylphenyl)heptan-4-one
4.2 InChl
InChI=1S/C15H22O2/c1-11-5-7-13(8-6-11)12(2)9-14(16)10-15(3,4)17/h5-8,12,17H,9-10H2,1-4H3
4.3 InChlKey
XOILAZXNTMGJRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(C)CC(=O)CC(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
