3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.1364 -1.2483 2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 1.8793 1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -2.4051 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 0.9268 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 -0.2181 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 -0.4543 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 0.0221 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 -0.6947 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -0.2733 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 1.0066 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -1.1500 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -1.0553 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 1.3168 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 1.4099 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5190 -0.7468 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 0.5333 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 -0.8330 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 1.5392 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7662 0.4642 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9323 -0.0195 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 -1.3314 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 0.4103 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 0.6352 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -1.0766 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 -2.0694 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 2.1602 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 2.4074 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 -1.4667 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 -1.6699 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2332 2.5492 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 0.6373 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 1.4697 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -2.8667 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 -0.2760 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 0.4609 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2027 -0.9051 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 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 17 1 0 0 0 0
12 25 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
4.3 InChlKey
MDMCODCJMHTFIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)O)C(=O)CCC2=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 钓樟根皮 |
Largeleaf Spicebush Root-bark |
Lindera umbellata [Syn. Lindera erythrocarpa ] |
| 硫磺铁线蕨 |
Sulphur Maidenhair Fern |
Adiantum sulphureum |
7. 相关靶点
8. 相关疾病
