3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-4.7367 -0.3183 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 0.4952 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 1.0382 0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 1.1503 -1.1859 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2425 -2.2029 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 -0.4908 -1.5832 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 -3.5821 -0.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 1.1791 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8128 2.6603 0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2792 2.7902 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3528 0.2995 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 1.8788 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 3.5320 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 0.5222 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 -0.5099 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 1.4361 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 -0.6323 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -1.9084 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -1.0683 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 -1.5462 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 0.6124 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5562 -2.5021 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0349 -2.8328 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 0.8317 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 3.0748 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 2.5295 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 3.8289 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -0.7452 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 0.5453 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 2.1802 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 1.9602 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 3.1562 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 3.5706 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 4.5618 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 2.0285 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 2.0404 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 0.5621 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -1.9336 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 -2.1955 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -1.5351 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -2.7367 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 1.1396 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -3.3702 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 23 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 12 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
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
4.2 InChl
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/m0/s1
4.3 InChlKey
UJLAWZDWDVHWOW-AAEUAGOBSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
4.5 lsomeric SMILES
C[C@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#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
