3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.4590 2.6560 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 0.8649 -0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 0.8589 -2.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 0.0334 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -2.2169 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1191 -2.7580 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 -0.9563 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -1.7991 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 0.2749 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -0.9054 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 -1.0525 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -1.7960 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 1.4398 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -0.0088 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 0.1125 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 -0.8993 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -0.0057 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 1.3587 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 2.6663 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 2.1325 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -2.9922 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 -2.0293 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -3.6873 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 -3.0501 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 0.2806 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 -0.9057 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -2.0218 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1081 -2.4855 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -0.9023 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 2.2708 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 1.3784 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 0.9334 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 2.2353 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 2.1868 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 3.7144 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 2.6648 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 2.0061 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 2.7268 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 30 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3
4.3 InChlKey
SDXKZPQOVUDXIY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)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 |
| 密花石斛 |
Denseflower Dendrobium |
Dendrobium densiflorum |
7. 相关靶点
8. 相关疾病
