3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-3.7766 -0.4732 0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -1.5630 2.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 -2.2152 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 -0.9365 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -1.0976 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 -1.1776 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -0.0050 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -0.5462 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -0.6260 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -1.0201 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -0.3891 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 1.2497 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -0.2118 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 2.2975 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 0.8359 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 2.0906 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 0.4960 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 1.0044 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8245 2.2872 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 -0.3665 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -1.2025 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -0.1082 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 1.4547 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 -1.1794 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 3.2747 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 0.6752 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 2.9065 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 1.3386 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 0.0188 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -1.6778 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4013 0.2809 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7382 2.5936 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 3.0497 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 5 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
6 10 1 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 20 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-hydroxy-4-prop-2-enoxyphenyl)-phenylmethanone
4.2 InChl
InChI=1S/C16H14O3/c1-2-10-19-13-8-9-14(15(17)11-13)16(18)12-6-4-3-5-7-12/h2-9,11,17H,1,10H2
4.3 InChlKey
GVZIBGFELWPEOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCOC1=CC(=C(C=C1)C(=O)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
