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
0.8018 -1.2549 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -0.4251 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -0.1541 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 1.5738 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -2.5898 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -3.5725 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 -2.7290 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.0633 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 1.1625 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 1.6810 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 -0.2651 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 1.4495 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 0.3926 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 0.9552 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 -0.1017 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 0.1796 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 0.9316 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 1.7030 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 -2.7839 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 -4.6084 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -3.4328 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -3.4025 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -3.7866 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 -2.3035 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -2.2504 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 2.6481 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 2.4738 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 2.0521 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 0.1649 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 1.1737 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 -0.7065 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 -0.2058 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 1.2980 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 1.6151 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 2.7579 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 3 0 0 0
8 11 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 26 1 0 0 0 0
12 14 1 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 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-acetamido-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C14H17NO3/c1-10(2)18-14(17)13(15-11(3)16)9-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,15,16)
4.3 InChlKey
VVAUQGBBTUEOEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(=CC1=CC=CC=C1)NC(=O)C
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
