3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
1.4303 2.2922 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -1.0049 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 1.9429 1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 -1.3128 2.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 -2.4284 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 -0.1269 -1.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 0.0344 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -0.3756 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 0.4636 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 1.5174 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -0.8267 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 0.0542 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -1.3499 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 0.6712 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 -0.9419 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 3.6963 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -1.8257 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 0.2922 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -1.3207 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -1.2307 -3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6438 -0.7038 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 4.4033 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 -1.9198 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 -0.2801 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 -1.4387 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 0.3598 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 1.5320 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 0.7033 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 1.4469 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 -1.4314 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 3.8695 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 4.0771 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 -2.8264 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -1.3804 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6033 0.7720 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3924 -2.0966 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 -0.7367 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -2.2266 -3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 -0.6504 -3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -0.9991 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 4.0195 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 4.2236 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 5.4812 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -2.3456 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 -0.9246 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -2.5425 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-acetamido-2-(2-phenylethyl)propanedioate
4.2 InChl
InChI=1S/C17H23NO5/c1-4-22-15(20)17(18-13(3)19,16(21)23-5-2)12-11-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,18,19)
4.3 InChlKey
VRDSDOBEYJYDLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)(C(=O)OCC)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
