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
-1.2810 -2.8499 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1322 -3.3332 0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 0.9126 -0.4428 N 0 0 3 0 0 0 0 0 0 0 0 0
0.1049 -0.9856 -0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 3.7271 1.9239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 -3.1475 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 1.3155 -2.6961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.7090 0.9203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3135 1.8866 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1253 3.3571 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 2.3003 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 1.4793 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -0.4199 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -1.2141 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 -0.1050 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1756 -2.3590 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 -2.6653 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 0.2060 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 -4.5746 0.2037 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.2009 0.7683 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 -0.0795 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 1.0449 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 0.1971 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 0.7594 2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 1.0705 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 2.0403 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 1.3799 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 2.5357 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 3.8795 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 4.1078 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 2.7833 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 1.6342 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 2.1155 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 0.6900 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 4.2406 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 3.2790 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -0.8112 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -0.6490 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 0.8185 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -4.7050 0.8959 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5204 -5.1089 0.5874 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3624 -4.9959 -0.7655 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -0.5059 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 1.4833 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2420 -0.0225 3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 0.9753 2.8980 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
M ISO 4 19 13 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-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/i1+1D3
4.3 InChlKey
ZSBOMTDTBDDKMP-GKOPAMJVSA-N
4.4 Canonical SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])N1C(=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
