3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.9508 1.7853 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -1.3641 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5175 0.7909 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 3.0649 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 -0.4450 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7595 -0.0931 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 0.4365 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 0.0447 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -0.5979 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -0.9815 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 -1.8210 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 1.2601 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -0.5037 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -0.0580 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 1.7380 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 0.8561 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 -2.3155 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -1.4341 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 2.3782 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 -2.7411 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6179 0.9964 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -1.5526 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 -2.0289 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 -2.5388 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 1.9811 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 1.2218 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 -3.3866 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 -1.8259 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 2.2095 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 1.9809 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 3.4555 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 1.7049 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 3.2183 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 -3.1647 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8108 -3.2792 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 -2.8967 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 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
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C16H16O4/c1-19-14-9-11(8-13(17)10-14)6-7-12-4-3-5-15(18)16(12)20-2/h3-10,17-18H,1-2H3/b7-6+
4.3 InChlKey
NYSXLCHSDQNVBS-VOTSOKGWSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C=CC2=C(C(=CC=C2)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)OC
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 |
| 云南石仙桃 |
Yunnan Pholidota |
Pholidota yunnanensis |
7. 相关靶点
8. 相关疾病
