3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
1.7238 1.0416 -1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 2.3056 -0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -2.2606 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 -1.1790 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 0.1654 0.7727 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8140 -0.0466 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 0.4610 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 0.0342 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 1.3378 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 0.9835 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -1.2207 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3275 -1.3163 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 0.5822 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 -0.7684 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -1.7176 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 1.5980 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1124 -0.7371 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 0.8578 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 -0.2303 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 2.2734 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 1.1626 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 1.4820 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 -2.1454 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -1.3681 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -1.0601 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 -2.7705 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 2.0067 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 2.4216 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 1.1718 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 2.4377 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -3.1369 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 -2.1459 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 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 8 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1-(2,4,6-trihydroxy-3-methylphenyl)butan-1-one
4.2 InChl
InChI=1S/C12H16O4/c1-4-6(2)11(15)10-9(14)5-8(13)7(3)12(10)16/h5-6,13-14,16H,4H2,1-3H3
4.3 InChlKey
XGJQNJPFHJCFDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)C1=C(C=C(C(=C1O)C)O)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
