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
2.0240 2.2909 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 -2.3870 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -0.8734 2.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4057 0.3735 -1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 -0.3789 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -0.0552 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 -0.1312 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7585 1.2730 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 -1.0837 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4441 -0.4413 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 -0.2301 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 1.5727 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -0.7841 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 0.5441 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 0.2532 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9104 -0.5105 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 0.4556 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1450 -0.3078 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2008 0.1752 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 3.6172 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -3.3724 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 0.2282 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 -1.4159 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -0.7653 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 0.9192 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2784 2.5787 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9333 -1.5284 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 0.7774 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 0.4835 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.8875 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 0.8321 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 -0.5279 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 4.2977 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 3.8710 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 3.7829 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 -4.3496 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -3.3668 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 -3.2792 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2570 0.7102 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 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 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 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
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3
4.3 InChlKey
BRIOVNZRUNCVKT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OC)CCC(=O)C2=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 毛莲蒿 |
- |
- |
7. 相关靶点
8. 相关疾病
