3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.6397 1.6833 -4.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 -1.0746 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -0.5508 -5.3492 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 1.5411 -2.3864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 0.4602 1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 0.6814 -8.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 -0.7164 5.6114 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 1.5005 5.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.5507 6.6590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -0.4853 -6.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9981 -1.9511 -7.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -2.6858 -6.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -1.9146 -4.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 1.4021 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.5462 -4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 0.2750 -3.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 0.3890 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 0.9111 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 2.7835 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 0.1670 -7.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 -0.2802 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -0.0303 3.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -0.9686 4.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 1.2357 3.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 0.5077 6.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.4296 7.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -0.8509 7.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -1.4539 9.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 0.0739 -6.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 -2.2794 -6.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -2.1488 -8.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -2.6085 -6.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 -3.7460 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -2.2987 -4.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 -1.9350 -4.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -0.4774 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -0.1230 -3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 2.2232 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -0.6449 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 0.5790 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -0.1473 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 1.4968 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 1.0248 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 2.7690 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 3.5255 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 3.1461 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 1.0514 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -1.9447 4.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 2.0383 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 1.2002 8.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 -0.7645 9.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 -2.3634 9.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -1.7161 9.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 20 3 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
8 24 2 0 0 0 0
8 25 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 20 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 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
4.2 InChl
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
4.3 InChlKey
LDXYBEHACFJIEL-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N
4.5 lsomeric SMILES
CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#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
