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
1.5893 0.5321 -0.2086 N 0 0 3 0 0 0 0 0 0 0 0 0
5.1886 0.7584 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -1.4966 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -2.3306 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -1.6071 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 1.1500 0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3235 1.9831 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 -0.0424 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 1.8641 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.0939 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0523 1.9360 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -0.0386 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 0.5493 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -2.2218 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -0.3059 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 -3.5520 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 0.4089 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -3.5555 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 1.6839 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 -0.1965 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 2.3537 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6161 0.4731 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 1.7482 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 1.7269 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 1.5508 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 3.0293 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -0.7843 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -0.4850 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 1.9827 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 2.6270 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1068 1.6357 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9154 2.6423 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 2.4609 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.9810 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 0.5037 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 -0.3186 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 1.6253 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -4.3971 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 -4.4032 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 2.1769 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -1.1860 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 3.3429 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4555 0.0024 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 2.2688 0.3538 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
(3S)-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/t15-/m0/s1
4.3 InChlKey
XKBSPAZCFAIBJL-HNNXBMFYSA-N
4.4 Canonical SMILES
CN(C)C1CCN(C1)C2=CC(=NC3=CC=NN32)C4=CC=CC=C4
4.5 lsomeric SMILES
CN(C)[C@H]1CCN(C1)C2=CC(=NC3=CC=NN32)C4=CC=CC=C4
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
