3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-1.5292 1.3886 -0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 -0.6784 0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 2.4766 1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -1.7966 -1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 -1.0384 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 1.2357 -0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 -0.8030 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 0.3260 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 -0.7111 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 0.2801 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5752 -1.8399 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -1.7940 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -0.8509 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 0.2142 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 2.4493 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 -1.2776 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 3.5650 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -1.1904 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 0.0448 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 1.0963 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -2.6916 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3350 -2.6049 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -1.8356 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 1.2219 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 3.9319 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 4.3869 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4470 3.2111 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3092 -1.7167 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5740 -1.6633 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 -0.1420 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1393 2.1232 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 1.2647 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-acetyloxy-4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl] acetate
4.2 InChl
InChI=1S/C13H13NO5/c1-8(15)18-11-5-3-10(4-6-13(14)17)7-12(11)19-9(2)16/h3-7H,1-2H3,(H2,14,17)/b6-4+
4.3 InChlKey
DUWHMOBTGPUYEL-GQCTYLIASA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)N)OC(=O)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
