3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.5567 -3.0584 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 -2.7876 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 1.1352 -0.0999 N 0 0 3 0 0 0 0 0 0 0 0 0
0.2736 -0.9882 0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 4.0398 1.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 -2.9819 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 1.4338 2.5742 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 3.0789 0.4389 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5883 2.0547 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 3.8001 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 2.7894 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6288 1.7665 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 -0.2198 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 -0.8335 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -0.3026 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -2.3880 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 -2.2915 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -0.2049 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 -4.4301 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.4109 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -0.7485 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 0.4840 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 -0.6752 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -0.0590 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 0.9757 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 2.5552 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 1.5032 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 2.5611 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 4.4748 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 4.4186 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 3.3129 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 2.2716 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 2.2563 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 1.0255 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 3.5436 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 4.5418 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -0.2704 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6832 0.6831 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -0.8821 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -4.9004 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 -4.6937 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -4.8081 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 -1.2507 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 0.9608 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -1.0995 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 -0.0025 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 25 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 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]benzonitrile
4.2 InChl
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
4.3 InChlKey
ZSBOMTDTBDDKMP-OAHLLOKOSA-N
4.4 Canonical SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N
4.5 lsomeric SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#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
