3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
1.4990 -2.4971 -1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 0.2623 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 0.4935 -0.9280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 -1.4243 1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -2.2462 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 2.3322 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 2.6824 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 1.1080 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 1.5982 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 1.2530 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 -0.1392 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 1.5472 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 0.6354 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 -1.2705 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 0.1216 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 0.5335 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 -1.1402 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 -0.3782 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -0.4292 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 -3.2061 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 1.5867 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 -0.2541 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 -1.1688 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 3.1912 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 2.1787 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 3.5968 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 2.9417 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 2.2589 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -0.2462 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 2.2941 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 0.6655 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 -1.1250 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 -1.9630 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -2.6750 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -3.3397 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 -4.1915 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 2.0332 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2938 2.2161 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0543 1.5111 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -1.3052 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 0.1672 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 -0.1953 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5665 -0.3115 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 -0.9883 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5879 -2.0512 2.0897 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 16 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 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 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
18 19 1 0 0 0 0
18 32 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
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3
4.3 InChlKey
YUHRVKGYFHPWRI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)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 |
| 鼓槌石斛 |
Yellowbow Dendrobium |
Dendrobium chrysotoxum |
| 石斛 |
Dendrobium |
Herba Dendrobii |
7. 相关靶点
8. 相关疾病
