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
4.5192 -0.2161 1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 0.4990 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -0.4944 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 -0.4149 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -0.2314 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 0.7994 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 0.8721 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -1.5563 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -0.2694 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 -1.4836 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 1.0691 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -1.2865 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 2.1799 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 1.3145 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 -1.0411 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 0.2595 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -1.4810 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 0.2067 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 1.6871 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -2.5084 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 1.9004 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 -2.3046 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -2.3807 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 2.4872 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 2.1007 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 2.9767 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 2.3297 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 -1.8716 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -1.1005 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -0.3427 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 16 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 2 0 0 0 0
4 8 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-hydroxyphenyl)methyl]-2-methylphenol
4.2 InChl
InChI=1S/C14H14O2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h2-8,15-16H,9H2,1H3
4.3 InChlKey
PXXODURIRUMBCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)CC2=CC=C(C=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
