3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.1715 1.6097 0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 0.7550 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 -1.9032 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -1.0996 0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4092 -0.5841 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -0.4407 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 0.7343 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 -1.4823 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -1.1111 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 1.1853 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 -1.0313 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -0.8624 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 0.5970 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 0.3026 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 -0.2463 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 1.2132 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 0.7916 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -2.0580 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 2.9540 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 0.6762 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -2.1625 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 -2.5205 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 -0.3024 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 2.2085 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -1.6689 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6244 0.9517 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -0.5744 -3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 2.0202 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 1.2711 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -2.0024 3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 -2.8970 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 3.4364 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 3.5082 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.0145 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 -2.7801 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 1.2840 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 -0.3628 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0953 1.0661 -0.2263 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 14 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 18 2 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]phenol
4.2 InChl
InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m1/s1
4.3 InChlKey
SLLCQEPKLKMZKP-CYBMUJFWSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2)O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1[C@H](C=C)C2=CC=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
7. 相关靶点
8. 相关疾病
