3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-5.4323 -0.7071 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 -0.6210 1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 2.7442 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 2.8541 -0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 0.8982 2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -1.5851 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 -0.8544 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 0.4003 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 1.0485 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 -1.9897 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 -2.8235 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2988 0.5019 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 2.1960 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 1.1028 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 2.7971 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 2.2504 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 0.5326 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 -0.4953 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 -1.0091 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 -0.9438 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -1.9714 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 -1.9059 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 -2.4197 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -0.5499 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -1.5608 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 0.1876 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 1.1066 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -2.5900 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -2.5767 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -1.1161 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -3.5407 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 -3.3294 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 -2.5432 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 -1.1742 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 3.6918 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 -0.9214 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 3.5317 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 2.3942 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 -0.6773 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -0.5693 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 -2.3717 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -2.2554 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 -3.1689 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenyl-[2,4,6-trihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methanone
4.2 InChl
InChI=1S/C18H20O5/c1-18(2,23)9-8-12-13(19)10-14(20)15(17(12)22)16(21)11-6-4-3-5-7-11/h3-7,10,19-20,22-23H,8-9H2,1-2H3
4.3 InChlKey
WBIQLKREZMXFIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)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
