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
3.7483 -0.7229 -3.0576 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 1.7907 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 -0.4930 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1344 -1.2872 1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -0.9245 -0.8417 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 2.8787 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 1.2131 -1.3492 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 2.8168 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3019 -1.3720 0.9872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7445 -2.8216 0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2682 -2.8455 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -0.3959 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 -1.8418 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 -3.4711 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -0.4504 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 0.6654 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 -2.1060 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 0.8693 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 0.4999 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 1.6246 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 1.7117 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 -0.0750 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 2.9429 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1355 1.7939 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 -1.0631 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -3.4463 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -2.6014 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -3.8529 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 0.6352 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -0.5963 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 -2.1189 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -1.8676 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -3.5879 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -4.4738 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 -2.8942 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -2.4375 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -1.5343 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -2.9872 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 0.0848 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9140 -0.1851 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 1.4542 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5761 3.6391 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 3.8577 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 15 2 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 22 2 0 0 0 0
8 24 3 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 18 1 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
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,4R)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
4.2 InChl
InChI=1S/C16H19ClN6O/c1-10-5-8-23(13(24)3-6-18)9-12(10)22(2)15-11-4-7-19-14(11)20-16(17)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H,19,20,21)/t10-,12+/m1/s1
4.3 InChlKey
PBBKAMYFZVSJCI-PWSUYJOCSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC(=NC3=C2C=CN3)Cl)C(=O)CC#N
4.5 lsomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC(=NC3=C2C=CN3)Cl)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
