3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.9360 2.9713 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 3.1190 0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 0.0942 -2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.0089 -0.4382 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.2991 1.0026 -0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 -3.8249 1.9544 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 3.1031 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -2.0616 -1.8509 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -2.8530 0.9150 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3319 -1.9366 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 -3.5668 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -2.5524 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 -1.6364 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 0.3423 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5868 1.0606 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 0.2038 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 2.3967 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5421 2.5242 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.0061 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 4.5489 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -0.4707 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 0.2716 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -0.6573 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 0.0849 2.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 -0.3795 2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.7688 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -2.2418 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -2.5225 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -1.3882 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 -4.1600 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -4.2643 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 -3.0771 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -1.9488 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -2.2155 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 -0.8813 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -4.4014 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 -3.3373 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 0.5831 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 0.7715 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -0.7557 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 4.7594 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 5.0173 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 4.9747 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 0.6248 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -1.0188 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 0.2986 3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -0.5254 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -2.7805 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -2.3258 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 26 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 26 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzamide
4.2 InChl
InChI=1S/C18H23N5O3/c1-21-16(24)9-15(22-8-4-6-13(19)11-22)23(18(21)26)10-12-5-2-3-7-14(12)17(20)25/h2-3,5,7,9,13H,4,6,8,10-11,19H2,1H3,(H2,20,25)/t13-/m1/s1
4.3 InChlKey
ZPQGJFOSCXMLAC-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C(=O)N)N3CCCC(C3)N
4.5 lsomeric SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C(=O)N)N3CCC[C@H](C3)N
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
