3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.2986 -4.1072 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1259 -1.5258 -2.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 3.3902 1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -1.0621 -0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5837 -2.0527 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -0.3619 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 -0.1028 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 0.5532 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -3.2728 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -0.6339 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 1.1966 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 0.3676 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.3241 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 0.0094 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 0.9246 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 2.1754 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 1.2649 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 1.2213 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 1.6918 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -1.7046 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 -2.4160 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 -1.5646 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 0.7699 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3217 -2.9859 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -3.8471 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 0.0450 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 -0.0109 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -0.1928 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 1.4196 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 2.3928 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 1.7802 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 1.6317 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 1.5563 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 2.3911 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -4.8760 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -1.5847 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 3.9969 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(hydroxymethyl)-2-(3-hydroxy-1-phenylpropyl)phenol
4.2 InChl
InChI=1S/C16H18O3/c17-9-8-14(13-4-2-1-3-5-13)15-10-12(11-18)6-7-16(15)19/h1-7,10,14,17-19H,8-9,11H2
4.3 InChlKey
HDFWTWKNWQIGHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CCO)C2=C(C=CC(=C2)CO)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
