3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
-4.4290 -0.5118 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -0.8768 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -0.5936 1.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 1.9850 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0959 1.7742 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 1.1252 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -0.9987 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -1.1218 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 -0.7141 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -0.9579 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 -0.5500 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 -0.6719 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1342 -1.1711 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -1.4275 -2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 -0.5758 2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -0.1916 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 -0.5685 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 2.1280 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 0.8101 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 3.4873 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3342 0.8815 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 -1.2603 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 -1.0505 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 -0.3266 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -2.1988 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -1.5751 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -0.6017 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -2.3497 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 -1.4663 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 0.3081 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 -0.4610 3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 1.3745 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 4.2069 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 3.8104 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 3.4524 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 0.2508 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6401 1.9135 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7610 0.5631 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 -2.1621 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9862 -0.4412 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 -1.4775 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-2-acetamido-3-(4-acetyloxy-2,6-dimethylphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C16H19NO5/c1-9-6-13(22-12(4)19)7-10(2)14(9)8-15(16(20)21-5)17-11(3)18/h6-8H,1-5H3,(H,17,18)/b15-8-
4.3 InChlKey
PDNQTSIFHHZKQF-NVNXTCNLSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C=C(C(=O)OC)NC(=O)C)C)OC(=O)C
4.5 lsomeric SMILES
CC1=CC(=CC(=C1/C=C(/C(=O)OC)\NC(=O)C)C)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
