3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.0200 -0.6016 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -2.5458 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 -1.1503 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 -0.4033 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 -0.2089 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -1.3606 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 0.3330 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 0.1007 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5452 1.2040 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 0.9718 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0780 1.5234 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -1.3308 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -0.0129 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -0.3823 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.8421 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6552 1.3393 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -0.5701 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7999 2.1344 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 0.2248 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0170 1.5771 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 -1.8902 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -1.7245 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 0.3173 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 0.1958 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 -1.9393 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 -2.0472 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 0.0919 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -0.3221 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9752 1.6339 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9399 1.2210 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9231 2.2018 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 0.6715 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 -1.9143 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 1.8120 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0206 -1.6218 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 3.1864 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0373 -0.2088 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9085 2.1958 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenylpropyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+
4.3 InChlKey
LYRAHIUDQRJGGZ-BUHFOSPRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCCOC(=O)/C=C/C2=CC=CC=C2
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 安息香 |
Benzoin |
Benzoinum |
7. 相关靶点
8. 相关疾病
