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
-4.0406 1.9830 -0.2096 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -3.1811 -1.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 0.0281 -0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 2.3897 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 3.2513 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 4.0445 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -1.9307 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 -1.0631 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -0.8471 -0.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9785 -1.2934 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -1.9881 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 -2.5816 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 -3.6529 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.3156 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 1.7110 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 1.0684 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 2.7123 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 1.1078 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 0.0166 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 2.4687 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.3348 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 0.1248 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -3.3489 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 -0.5820 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 -1.4620 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -0.5153 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 -2.2772 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6716 -1.6662 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7715 -2.3716 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -2.9512 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -3.9744 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -4.5333 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 -3.9195 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 2.9417 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 4.7366 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 4.3346 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -1.9146 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 1.0125 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -3.8952 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 -3.6265 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 -3.5584 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 20 2 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 34 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 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
6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
4.2 InChl
InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1
4.3 InChlKey
GMIZZEXBPRLVIV-SECBINFHSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=C3N=C(C(=C(N3N=C2)N)Br)C4CCCNC4
4.5 lsomeric SMILES
CN1C=C(C=N1)C2=C3N=C(C(=C(N3N=C2)N)Br)[C@@H]4CCCNC4
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
