3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.6687 -2.1684 1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 -1.9433 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 0.3181 -1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4607 2.4848 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 2.5470 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 1.2779 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 1.3870 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 0.1053 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 1.3639 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 0.2502 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 1.4398 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -1.0101 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 0.2483 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 -0.8340 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 -0.9386 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6078 0.3558 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -0.7812 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -2.1722 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -1.9303 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 2.4934 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 3.3980 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 2.6287 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 3.4779 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 0.1081 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 2.2863 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 0.2640 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 2.3188 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 -1.8120 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 0.3964 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -1.6227 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -0.5428 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -2.0049 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -1.4662 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -3.1724 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 -1.8588 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -1.1506 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 -2.8912 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
4.2 InChl
InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3
4.3 InChlKey
FDJURJXPMJANDW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O
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 |
| 臭山羊 |
Japanese Orixa |
Orixa japonica |
7. 相关靶点
8. 相关疾病
