3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-4.2842 -0.0274 0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 -2.5335 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 2.1712 -0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -0.2578 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 -0.3205 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.0219 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -1.3629 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 0.9256 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 1.0077 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9881 -0.0955 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -1.2808 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 -0.9595 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 1.3312 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 -0.7300 -2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 -0.6314 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7853 1.6593 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 0.6779 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 0.4047 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 1.7832 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7595 -2.1367 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 -1.9863 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 2.1083 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -0.9957 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 -0.8066 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4115 -1.3955 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 2.6788 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 0.9334 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 -3.1789 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 2.8234 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 0.4147 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 1.4167 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 -0.2863 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-5-(1-phenylethenyl)benzene-1,4-diol
4.2 InChl
InChI=1S/C15H14O3/c1-10(11-6-4-3-5-7-11)12-8-14(17)15(18-2)9-13(12)16/h3-9,16-17H,1H2,2H3
4.3 InChlKey
CYEIWRDPWBMTKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)O)C(=C)C2=CC=CC=C2)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
