3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-5.9968 0.5230 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 -0.5225 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 -0.2126 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.2150 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4816 -0.4756 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 0.4740 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 1.0227 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -1.0236 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 -1.2066 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 1.2059 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 0.2806 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 -0.2806 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 1.2710 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 -1.2714 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 -0.9582 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 0.9580 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8515 -0.5335 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8534 0.5343 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -1.5306 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 1.5276 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 1.8141 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -1.8177 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 -2.1762 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 2.1770 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 2.2361 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -2.2363 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 -1.7712 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 1.7712 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6758 -0.7858 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8808 -0.1674 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7759 -1.4080 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7775 1.4088 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 0.7867 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8829 0.1686 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 15 2 0 0 0 0
9 23 1 0 0 0 0
10 16 2 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 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
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
4.2 InChl
InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
4.3 InChlKey
CAWFCZIEFIQKRV-ONEGZZNKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC2=CC=C(C=C2)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)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
