3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
4.2094 0.4927 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -2.1033 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -1.5229 -1.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 -1.9323 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4898 -1.4570 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 2.6376 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 2.8094 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 1.4159 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 1.6806 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 0.2112 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 1.5206 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 0.5917 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 1.7134 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 0.3914 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -0.9182 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 -0.8279 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -0.4642 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 0.6575 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 -0.4314 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 0.2539 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 -2.1098 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -2.6091 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 2.5904 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 3.5331 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 2.9437 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3350 3.7465 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 0.2037 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 2.4691 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 0.5616 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 2.5547 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7146 0.6954 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -2.6815 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 0.9831 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -0.7624 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 0.3639 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1509 -1.4672 3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0866 -3.1325 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -1.8658 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 -1.2626 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 -3.0099 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -2.2870 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 -3.3993 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 7 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 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3
4.3 InChlKey
YTRAYUIKLRABOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC
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
