3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-2.5140 2.3972 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -2.3360 -0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 0.4158 -2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 0.1026 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -0.1651 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 0.3350 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -0.0936 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0801 0.2693 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 0.0361 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 1.1163 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -1.2666 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 1.0591 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 -1.1819 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 0.8941 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7757 -1.4888 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 1.1252 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 -1.1159 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 -0.4085 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 0.0378 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 3.0588 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.7909 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -1.1963 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 0.4212 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 1.3793 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 -0.2600 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 1.9119 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 -2.0837 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 1.7306 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1156 -2.5008 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 2.0298 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -1.9661 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 -0.5816 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 4.0256 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 3.2336 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 2.4798 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 -1.9812 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -3.2143 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -3.5751 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9122 0.9711 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 8 2 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-7,9-10,18H,8,11H2,1-2H3
4.3 InChlKey
AVCZTSGVXNFDQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=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
