3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
4.0276 2.3967 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -2.3766 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 -0.0179 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 -0.0205 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -0.0080 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -0.0089 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -1.2115 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 1.2044 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 -1.2113 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1568 1.2045 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 1.2135 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 -1.2024 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 0.0102 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 -1.2005 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 1.2154 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2215 0.0128 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 -0.8919 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 0.8516 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -0.8957 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 0.8441 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -2.1544 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 2.1437 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -2.1632 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 2.1481 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 0.0101 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -2.1368 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 2.1601 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 0.0213 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 2.2159 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 -3.1140 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-phenylethyl)benzene-1,3-diol
4.2 InChl
InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
4.3 InChlKey
LDBYHULIXFIJAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
| 南蛇藤果 |
Celastri Orbiculati Fructus |
- |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
7. 相关靶点
8. 相关疾病
