3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
0.6251 2.6747 0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -0.7478 2.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 -0.3500 -2.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 0.5413 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 -0.0135 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 0.2499 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -0.2657 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 1.8639 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 -0.6122 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 1.5726 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 2.3795 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 -0.6390 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 0.0837 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 -0.4446 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -1.1672 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 -1.0701 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2693 -1.3609 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3051 -2.6946 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9768 -1.2988 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 0.0027 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -1.3074 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 1.9863 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 3.4078 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 0.5694 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -1.6556 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -1.4856 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 -0.7714 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 3.5518 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -0.3460 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 -0.7676 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8304 -3.1707 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8142 -3.3302 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol
4.2 InChl
InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2
4.3 InChlKey
KIQCVMGDSBIIGW-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 台湾檫木 |
Taiwan Sassafras |
Sassafras randainense |
7. 相关靶点
8. 相关疾病
