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
-3.5659 0.9389 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -0.4776 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -0.8863 0.8653 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 -1.2147 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 2.6552 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 0.5686 -0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5194 2.0274 0.3218 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 -0.8715 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1073 -2.1461 -0.9005 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5589 -2.4443 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 -0.6469 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 -1.1873 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -3.4023 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -0.3944 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5238 0.3430 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -1.4429 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 0.9341 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6690 0.4820 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 1.3326 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 2.0667 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -0.6895 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 3.1121 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 1.3434 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 -0.0291 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 -1.9501 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 -2.9539 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -3.1367 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 0.2353 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -1.4967 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 -1.4632 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 -0.4881 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 -3.2861 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 -4.2442 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 -3.6978 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 -1.8585 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 -0.6532 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 -2.2535 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 -0.5031 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 0.9005 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 2.1300 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 3.2088 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4515 -1.3728 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 4.1397 -0.7463 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-[(3S,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-WCQYABFASA-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
