3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
4.6839 -1.5097 -2.7969 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 2.3682 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -3.0331 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 0.9818 2.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 2.3831 0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 0.3285 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 1.0324 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 -1.0376 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9428 0.9981 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -1.7000 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 0.4883 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 0.3701 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 -0.9960 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 0.4121 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 1.1978 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 0.4092 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 -0.1044 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -0.2629 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 -0.7763 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 -0.8556 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 2.9968 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -3.6909 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -1.5537 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 2.0515 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5065 0.8469 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 -1.5078 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -0.6296 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -0.0384 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 -0.3326 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -1.3764 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 4.0542 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2789 2.9618 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 2.5954 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -4.7455 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 -3.3046 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -3.6596 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 0.8233 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 15 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
9 14 2 3 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5-chloro-2-hydroxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H15ClO4/c1-21-13-5-8-17(22-2)11(9-13)3-6-15(19)14-10-12(18)4-7-16(14)20/h3-10,20H,1-2H3
4.3 InChlKey
ZXXFHPHXZTUUKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C=CC(=O)C2=C(C=CC(=C2)Cl)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
