3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.1209 1.8749 -2.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -1.8748 -2.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 0.3505 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -0.3505 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 0.5874 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 -0.5875 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 0.1329 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -0.1330 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 -0.0747 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.0746 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 -0.9229 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 0.9228 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 1.4376 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 -1.4375 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 1.6748 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 -1.6747 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 2.0997 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 -2.0997 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -1.4065 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 1.4064 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -0.2716 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 0.9938 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 0.2715 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -0.9939 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -0.9239 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 0.9238 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 -0.5090 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -1.7824 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 0.5089 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 1.7824 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 2.1977 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -2.1977 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 2.9480 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -2.9479 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 -1.8626 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5832 -0.5779 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 -2.1559 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 1.8624 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5831 0.5778 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5735 2.1558 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 2.6361 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 -2.6361 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 13 2 0 0 0 0
4 10 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxy-5-propylphenyl)-4-propylphenol
4.2 InChl
InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3
4.3 InChlKey
OYAQUBKYAKSHOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)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 |
| 凹叶厚朴 |
Twolobed Officinal Mangolia |
Magnolia biloba |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
| 三七 |
Sanchi |
Radix Notoginseng |
| 吴茱萸 |
Medicil Evodia Fruit |
Fructus Evodiae |
7. 相关靶点
8. 相关疾病
