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
-5.9742 1.3710 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -1.1763 -2.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 1.4099 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -2.5191 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -0.6207 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 -0.4812 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -0.5774 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 -0.0167 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 -1.3347 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 0.7126 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 0.0959 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -1.1443 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 0.6564 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 -0.5547 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 0.7051 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -1.0323 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 0.7895 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 1.3405 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0261 -0.3969 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 1.9807 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4466 0.7927 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -0.0580 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 0.1399 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -2.1932 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 1.1129 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 0.4915 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 1.1602 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 -1.9558 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 2.2622 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 -0.8788 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -1.6302 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7430 1.2362 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4498 2.4589 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 2.7707 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6492 -0.1951 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 0.7595 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3174 1.4199 0.0817 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 7 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 9 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+
4.3 InChlKey
OAAPAFSEMHJNTF-BJMVGYQFSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)O
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 |
| 狼把草 |
Herba bidentis tripartitae |
- |
7. 相关靶点
8. 相关疾病
