3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.2158 -2.2244 -0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 0.4693 1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 2.4658 0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 0.1275 -0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -0.3080 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5535 0.8373 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 0.1208 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 0.1192 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -1.0626 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 -1.5231 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3065 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -1.0606 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 1.3084 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 0.1250 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 2.0714 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 -2.3290 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7292 2.5795 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -3.0229 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -0.5880 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 1.1215 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 0.4911 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 -1.3043 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 -1.8292 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7334 -2.3843 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 1.8131 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.5874 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 2.7820 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 -2.6668 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 -2.1850 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -3.1456 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 3.1040 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 2.3951 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 3.2450 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9311 2.2786 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -0.7749 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -3.9271 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -3.3208 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 -2.4834 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 8 2 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
9 12 2 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
4.2 InChl
InChI=1S/C14H20O4/c1-6-7(2)11(15)10-13(17)8(3)12(16)9(4)14(10)18-5/h7,16-17H,6H2,1-5H3
4.3 InChlKey
QMIYXGPKSPBDTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)C1=C(C(=C(C(=C1OC)C)O)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
