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
-1.3468 -0.3667 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -0.0363 1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -1.2109 -1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 -3.9883 0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3057 1.1382 0.3421 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 -0.5397 -1.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 0.7883 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 1.9307 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 0.7304 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 -0.5214 -0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0983 2.9666 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4018 2.1956 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -1.6589 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -0.5314 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -0.2921 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 -2.9615 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 0.0078 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -0.3584 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 0.4330 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 0.2865 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 1.4102 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 1.8266 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 -1.2482 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 1.0846 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 1.5998 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 2.3475 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 0.2120 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 0.2298 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 -0.7990 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 3.7075 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 3.5067 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 2.3365 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 2.5528 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 -1.4216 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5518 -1.7623 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 -0.7962 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 0.2403 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 1.7951 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 1.2433 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 2.5533 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 -1.9414 -2.5571 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
(3S)-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-/m0/s1
4.3 InChlKey
HFNKQEVNSGCOJV-HNNXBMFYSA-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
