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
4.0375 -1.9854 0.2069 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 3.1725 1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -0.0275 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 -2.3889 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -3.2498 -0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 -4.0450 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 1.9345 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 1.0678 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 0.8457 0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9835 1.2906 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 1.9869 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 2.5727 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 3.6495 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -0.3161 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 -1.7121 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 -1.0672 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -2.7127 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -1.1056 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -0.0135 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -2.4663 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 1.3377 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -0.1207 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 3.3529 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 0.5773 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 0.5098 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 1.4659 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 1.6707 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 2.2840 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 2.9411 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 2.3561 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 4.5304 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 3.9766 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 2.9363 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -2.9387 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 -4.7366 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 -4.3358 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 1.9168 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 -1.0080 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1360 3.8985 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 3.5617 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 3.6320 -0.8910 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-[(3S)-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-/m0/s1
4.3 InChlKey
GMIZZEXBPRLVIV-VIFPVBQESA-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
