3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-2.1702 -1.7218 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -1.0573 0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 -2.0217 -0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 1.4085 -0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 2.0982 1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5851 0.4053 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -0.5031 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -0.1704 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 0.6517 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1648 0.0840 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 1.6463 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 0.9799 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 1.0707 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 1.9790 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -0.5421 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 1.5432 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 -0.8528 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 1.2325 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 0.0345 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -2.0163 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 -1.9726 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 -2.2758 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -0.9737 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 2.3727 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 2.0308 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 2.9474 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -1.2481 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 2.4788 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0300 -0.1569 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -2.6276 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 -1.1115 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -2.6014 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6943 2.3024 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 -2.5994 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8669 -1.4358 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 -2.6172 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 1.7268 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2514 -2.3601 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5085 -1.5352 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1104 -3.2471 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 8 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 13 1 0 0 0 0
4 33 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol
4.2 InChl
InChI=1S/C17H18O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(19)17(22-3)16(12)21-2/h4-10,18-19H,1-3H3/b5-4+
4.3 InChlKey
VACLJIVMBBSOOR-SNAWJCMRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C=CC2=C(C(=C(C=C2)O)OC)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)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
