3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
2.3276 -2.3944 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 2.3946 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 0.0002 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 0.0000 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 -0.0002 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 1.2080 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -1.2080 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -1.2079 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 1.2080 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 0.0001 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 0.0000 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 -0.0004 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8891 0.0000 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 -0.0002 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -0.0001 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -2.9588 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 2.9590 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 2.1554 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 -2.1554 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 0.0001 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -0.0005 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 0.0001 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 -0.0002 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 0.0000 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 0.9210 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 -3.1759 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 -2.2822 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 -3.8954 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3696 2.2708 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 3.2063 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 3.8789 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethoxy-4-phenylphenol
4.2 InChl
InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
4.3 InChlKey
KCKBEANTNJGRCV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
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 |
| 欧洲花楸 |
European Mountainash |
Sorbus aucuparia |
| 台湾绿岛藤黄 |
Lanyu Garcinia |
Garcinia linii |
7. 相关靶点
8. 相关疾病
