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
-3.6838 -1.5892 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0510 -1.2210 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4928 0.1542 0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -0.6149 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 0.6092 -1.6042 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7880 -0.3994 0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.7844 -1.6421 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2741 0.0750 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 0.1466 -0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0773 1.5612 0.5411 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2680 2.3037 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -0.6178 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4230 1.5114 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 1.5724 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 -0.4467 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.1565 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 -1.8851 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 -0.4795 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 0.3778 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 0.0211 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 -1.2245 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1044 -0.3506 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 1.0264 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 -1.1583 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 0.2569 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 2.1331 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 2.4847 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1982 3.2873 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -1.5657 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 -0.8302 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 1.4098 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 2.0646 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 0.9884 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 2.5978 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 1.1722 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2346 -2.5091 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -1.7241 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 -2.5429 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 1.2721 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0989 0.6761 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -1.7414 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7485 -0.1822 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 1.6381 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 -1.5765 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1664 -0.3292 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2989 0.8039 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 22 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanamide
4.2 InChl
InChI=1S/C16H22N6O2/c1-10-4-6-22(14(24)7-13(17)23)8-12(10)21(2)16-11-3-5-18-15(11)19-9-20-16/h3,5,9-10,12H,4,6-8H2,1-2H3,(H2,17,23)(H,18,19,20)/t10-,12+/m1/s1
4.3 InChlKey
CRDMXSMPTHMXRD-PWSUYJOCSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC(=O)N
4.5 lsomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC(=O)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
