3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
4.6607 -1.4559 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -2.2013 -0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 -2.6102 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 1.3021 0.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2469 0.3617 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 1.8396 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 1.6012 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 0.8356 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 -0.9735 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 2.4394 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 0.7985 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5637 -0.0256 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -1.8345 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -0.5413 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 1.3775 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -1.3607 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 -1.3025 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6590 -0.7235 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 0.6164 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 2.6450 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -0.7881 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 0.7240 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 2.4714 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 2.0541 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5948 1.8715 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -1.3596 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 3.1425 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 0.3559 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -2.8731 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -1.0100 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 2.4211 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 1.1324 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 3.4848 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 1.9881 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 -1.7068 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -2.8351 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 -1.5187 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7884 0.0288 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 -0.4580 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 26 1 0 0 0 0
10 20 2 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C18H18O3/c1-3-14(15-7-9-16(19)10-8-15)6-4-13-5-11-18(21-2)17(20)12-13/h3-12,14,19-20H,1H2,2H3/b6-4-/t14-/m1/s1
4.3 InChlKey
GQCXCYCLJQYPDM-KXQLTZBTSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(C=C)C2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O)O
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
