3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
1.3386 0.3610 -0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 0.0271 -1.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 1.2092 1.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 3.9805 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 -1.1437 -0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 0.5396 1.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 -0.7941 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0258 -0.7067 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 -1.9100 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 0.5153 0.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4450 -2.1613 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -2.9369 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 1.6529 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 0.5273 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 0.2855 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 2.9542 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -0.0174 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 0.3530 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.4396 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 -0.2905 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -1.4198 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -1.8350 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 1.2492 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -1.1283 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 -0.1652 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6539 -0.2148 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -2.3445 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 -1.5456 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 0.7961 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 -2.2619 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 -2.5494 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9951 -3.6950 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2192 -3.4570 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 1.4133 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 1.7638 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 0.7949 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 -0.2523 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -1.8072 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3004 -1.2474 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 -2.5630 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 1.9453 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 17 2 0 0 0 0
3 18 1 0 0 0 0
3 23 2 0 0 0 0
4 16 3 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 20 2 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
4.2 InChl
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
4.3 InChlKey
HFNKQEVNSGCOJV-OAHLLOKOSA-N
4.4 Canonical SMILES
C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
4.5 lsomeric SMILES
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
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
