3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
1.5888 -0.5116 -0.2650 N 0 0 3 0 0 0 0 0 0 0 0 0
5.1909 -0.7736 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 1.5094 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 2.3504 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 1.6042 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -1.1733 0.1947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3181 -1.8978 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 0.0169 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 -1.7886 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 0.1066 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -0.0308 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 -1.9411 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 -0.5442 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 2.2269 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 0.3030 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 3.5593 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 -0.4203 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 3.5719 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -1.6955 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 0.1772 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 -2.3732 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -0.5002 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 -1.7756 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 -1.8270 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -2.9428 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -1.3828 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 0.3703 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 0.8184 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -2.6089 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -1.8196 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6478 0.2450 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 -0.6134 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 0.9130 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 -1.6354 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 -2.4290 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 -2.6806 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 -1.6214 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 4.4000 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 4.4240 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 -2.1827 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 1.1667 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6433 -3.3625 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5913 -0.0356 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -2.3024 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 18 2 0 0 0 0
5 14 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-amine
4.2 InChl
InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3
4.3 InChlKey
XKBSPAZCFAIBJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1CCN(C1)C2=CC(=NC3=CC=NN32)C4=CC=CC=C4
4.5 lsomeric SMILES
-
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
