3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
2.1173 -0.0414 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 2.0731 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -0.6549 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -0.1592 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 0.4872 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8611 -1.3080 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 0.2033 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.8675 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 0.8149 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 0.1360 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 -1.1523 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 0.9955 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -1.7313 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 0.4165 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1872 -0.9468 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -1.1729 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 -1.3990 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 0.3708 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 0.5551 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5863 0.9910 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 1.2134 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7245 -2.0229 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 -1.8422 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8873 -0.9302 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 1.8957 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 -0.9361 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -1.7963 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 2.0587 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 -2.7918 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 1.0271 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 -1.3973 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+
4.3 InChlKey
OHHIVLJVBNCSHV-MDZDMXLPSA-N
4.4 Canonical SMILES
CCCCOC(=O)C=CC1=CC=CC=C1
4.5 lsomeric SMILES
CCCCOC(=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
