3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-1.6716 -0.9696 0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 -2.8505 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 -0.8920 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -1.7790 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 -0.0803 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 2.1189 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1795 1.2607 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4875 2.4262 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 -0.1556 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -1.0514 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 -1.6401 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 1.1743 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 -0.6607 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 -0.6393 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 2.0223 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 0.1873 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 1.5288 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -1.5296 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -0.2808 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -2.3708 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 -2.4644 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -0.6214 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 1.6881 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 3.0613 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 1.7653 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4105 3.0959 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0002 1.5152 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1126 2.9185 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 -2.1141 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 1.5966 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -1.7030 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 0.4027 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 3.0658 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3311 -0.1968 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 2.1888 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-hex-3-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h3-7,9-12H,2,8,13H2,1H3/b4-3-,12-11+
4.3 InChlKey
FKWGVMQNGUQXDN-FECXASIGSA-N
4.4 Canonical SMILES
CCC=CCCOC(=O)C=CC1=CC=CC=C1
4.5 lsomeric SMILES
CC/C=C\CCOC(=O)/C=C/C1=CC=CC=C1
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
