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
-1.2823 -2.8489 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -3.3342 0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.9121 -0.4427 N 0 0 3 0 0 0 0 0 0 0 0 0
0.1045 -0.9855 -0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 3.7262 1.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -3.1478 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8840 1.3174 -2.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 2.7080 0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3144 1.8861 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1267 3.3561 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 2.2991 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 1.4787 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -0.4203 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -1.2149 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 -0.1045 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -2.3588 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -2.6661 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 0.2066 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -4.5748 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 0.7693 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 -0.0794 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 1.0460 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 0.1972 2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7539 0.7600 2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 1.0721 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 2.0390 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 2.5356 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 1.3795 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 3.8781 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 4.1070 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 2.7821 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 1.6328 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 2.1152 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 0.6893 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1169 4.2393 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 3.2781 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -0.8123 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -0.6480 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 0.8191 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -4.7045 0.8977 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5190 -5.1101 0.5840 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3571 -4.9955 -0.7654 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -0.5061 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 1.4848 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -0.0228 3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 0.9760 2.8981 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 3 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-(trideuteriomethyl)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/i1D3
4.3 InChlKey
ZSBOMTDTBDDKMP-DDOHFVCQSA-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]C([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
