3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-3.7033 -0.5233 1.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -2.5394 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 1.2847 -1.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -2.6585 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 0.7500 2.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 2.0266 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -0.4667 1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -0.8816 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6171 -1.1646 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 -0.3146 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3477 -0.9381 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 -0.5579 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 -2.1225 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 0.3668 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 1.1340 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 0.8363 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 2.0296 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 0.0897 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -3.7222 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 2.6295 -2.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 2.4763 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 0.5363 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 1.7295 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -0.1049 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -2.2219 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 -1.0263 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 -0.6562 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 -0.5118 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 -2.0288 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 2.6184 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 -0.8373 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -3.9458 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -4.5665 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -3.5579 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 2.6117 -3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 3.0485 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 3.2422 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 3.4051 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 -0.0443 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 2.0773 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
4.2 InChl
InChI=1S/C16H17NO6/c1-22-15(20)11-8-12(16(21)23-2)17(9-13(11)18)14(19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3
4.3 InChlKey
KQXKRUDATDKFEL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1CC(N(CC1=O)C(=O)C2=CC=CC=C2)C(=O)OC
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
