3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
2.2158 0.5409 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -0.0513 1.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -2.2864 0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 2.4593 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -0.2996 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 -0.0788 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 0.0825 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -1.6278 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2689 0.8513 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 -1.0349 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 1.3540 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 0.3897 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.8808 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 1.5081 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -0.4126 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 0.2347 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 -0.1240 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 0.6577 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9282 -1.2818 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -0.3396 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -1.8078 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 -1.6482 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 -2.4625 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9455 0.7114 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8728 0.9292 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 1.8063 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -1.7753 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 2.4945 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 -0.7678 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1820 -1.2670 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 1.0967 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 -2.2358 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 3.2471 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5254 0.0086 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3513 1.0691 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 1.4944 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -1.9821 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 -1.8478 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4219 -0.9238 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 6 2 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylpropan-1-one
4.2 InChl
InChI=1S/C15H20O4/c1-9(2)5-6-19-11-7-12(16)14(13(17)8-11)15(18)10(3)4/h5,7-8,10,16-17H,6H2,1-4H3
4.3 InChlKey
COFMUAGYTGBRTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=C(C=C(C=C1O)OCC=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
