3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
-0.8589 -0.5304 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 1.5223 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 0.0469 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -1.0121 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 0.6169 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 0.3194 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -0.4768 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 0.1217 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -0.6079 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 0.8490 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -0.6028 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2297 -1.4173 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 -1.8559 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 0.9626 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 1.4689 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 -0.1379 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.5432 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 1.1912 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 -0.4904 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 -1.6784 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -0.1959 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (E)-but-2-enoate
4.2 InChl
InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+
4.3 InChlKey
AABBHSMFGKYLKE-SNAWJCMRSA-N
4.4 Canonical SMILES
CC=CC(=O)OC(C)C
4.5 lsomeric SMILES
C/C=C/C(=O)OC(C)C
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