3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
4.5038 2.2458 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 -2.5182 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -1.9060 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 0.1001 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 0.1751 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 0.0169 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 0.2794 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 -1.2273 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 1.1840 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -0.8764 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.5330 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 1.1070 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -1.3042 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -0.7784 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -0.1372 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 1.6310 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 0.4753 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -0.7663 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 0.9746 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -0.7047 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 1.0304 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6657 -2.1364 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 2.1535 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -1.8536 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1689 2.4409 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -0.1973 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 2.6071 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9671 0.5580 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 3.0130 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5489 -3.2148 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 -2.6822 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C14H14O3/c15-12-3-1-2-10(6-12)4-5-11-7-13(16)9-14(17)8-11/h1-3,6-9,15-17H,4-5H2
4.3 InChlKey
UMZJVKFVOMTAFO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)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
7. 相关靶点
8. 相关疾病
