3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-4.9714 -1.8120 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 -0.6286 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 2.8034 0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 -0.1075 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 0.1989 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -0.4174 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -1.1204 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 0.4891 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 1.2156 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 -0.8193 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 1.5166 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 -0.9346 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 1.0546 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 0.4992 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 -0.3566 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 -1.2125 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 0.7769 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3467 -1.4336 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0074 0.2881 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 -1.4596 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -2.1544 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 1.5203 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 2.0382 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 -1.6179 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 1.9421 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 0.7890 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -2.0943 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 1.4829 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 2.8317 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 -2.3467 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5634 -0.7661 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6689 -1.0133 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9603 1.2832 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8297 0.3172 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0274 -0.0822 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
4.2 InChl
InChI=1S/C16H16O3/c1-18-15-7-5-12(6-8-15)3-4-13-9-14(17)11-16(10-13)19-2/h3-11,17H,1-2H3/b4-3+
4.3 InChlKey
ULMJJZHWFJYIMM-ONEGZZNKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)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
