3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
2.1438 -1.7986 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -1.1870 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 -0.4495 1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 -2.1529 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 2.5807 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 2.4703 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 1.5829 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 1.1355 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 0.3426 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 1.8899 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 0.1036 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 0.9656 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -0.5905 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 0.9569 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -0.2833 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -0.2681 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -1.1301 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -1.3159 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -2.8519 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2215 2.4833 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 3.5947 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 2.6509 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 3.2719 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 0.0981 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 2.8519 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 0.2435 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 1.7834 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 1.2089 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 -2.2750 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 -0.8028 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 0.3773 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -2.9315 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -3.0194 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -2.6197 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -3.7667 1.2631 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 15 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 17 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 20 1 0 0 0 0
5 21 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 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
18 29 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
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C15H16O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3
4.3 InChlKey
KPFFMALTIRFAHW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC2=CC(=CC(=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 |
| 密花石斛 |
Denseflower Dendrobium |
Dendrobium densiflorum |
7. 相关靶点
8. 相关疾病
