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
-1.1727 1.4248 -1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 -2.3039 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1261 -2.5785 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 1.5546 1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 0.7406 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 -0.6054 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -0.9705 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -0.2476 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -1.3511 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -0.5956 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 0.7731 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -1.2421 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 1.0754 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -1.2387 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3249 1.4953 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 -0.5200 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 0.8487 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 1.4074 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -0.9067 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2757 0.4162 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 2.8238 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 -1.4427 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 0.2267 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -0.1432 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 -1.8289 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 1.8557 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 -2.2731 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 2.5598 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1281 -1.0293 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 2.4397 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 -1.6881 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 -2.9550 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 3.1767 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 3.3772 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 3.0309 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1127 0.9507 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0246 -0.0657 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17-18,20H,4,7H2,1H3
4.3 InChlKey
PDZBWDAJMIPJSK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)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 |
| 长叶哥纳香 |
Longleaf Goniothalamus |
Goniothalamus gardneri |
7. 相关靶点
8. 相关疾病
