3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.3850 2.7174 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 0.4219 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -0.3496 -0.7930 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -1.6620 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 1.3723 0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0244 -0.8569 1.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -0.4263 -0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4286 -1.8815 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7859 -1.8991 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 0.5124 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -0.9322 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 -2.5828 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -0.5075 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 -0.0942 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8702 1.5878 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 0.5126 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 1.4252 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 0.2650 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 1.8178 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -1.7637 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 2.3234 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 -0.0750 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -2.4704 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 -1.6139 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -2.9130 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 1.5436 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 0.2788 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 -1.2510 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -0.9459 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 -2.0467 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 -3.5837 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -2.7267 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5428 -0.6141 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.4320 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 0.9783 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 0.8470 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9182 0.9408 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6333 2.4108 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 2.3448 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4169 1.4728 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -2.7011 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3017 3.2748 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 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 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 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
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
4.2 InChl
InChI=1S/C15H21N5O/c1-10-5-7-20(11(2)21)8-13(10)19(3)15-12-4-6-16-14(12)17-9-18-15/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,16,17,18)/t10-,13+/m1/s1
4.3 InChlKey
FJIVGKFVGCGMFC-MFKMUULPSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)C
4.5 lsomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)C
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
