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
2.1172 -0.0413 -0.0177 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
4.4296 -0.6550 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -0.1593 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 0.4872 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -1.3081 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 0.2034 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.8675 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 0.8150 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 0.1361 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 -1.1522 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 0.9955 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 -1.7312 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 0.4163 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -0.9471 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -1.1731 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 -1.3989 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 0.3708 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 0.5549 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 0.9911 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.2133 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7245 -2.0229 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7388 -1.8423 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8871 -0.9303 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 1.8958 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -0.9361 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -1.7961 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 2.0587 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -2.7917 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 1.0267 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 -1.3978 -0.1556 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 3 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 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
4.3 InChlKey
OHHIVLJVBNCSHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)C=CC1=CC=CC=C1
4.5 lsomeric SMILES
-
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
