3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 0 0 0 0 0 0999 V2000
6.4127 -0.3560 0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2454 -0.6972 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 1.5007 -0.9659 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 -0.0931 0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 2.3238 -1.7642 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9693 -1.9603 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2991 0.7645 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -1.4028 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6452 0.2499 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3558 -1.8404 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 -0.1504 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 -1.1876 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 1.0918 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 0.2594 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 -0.9826 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 1.2966 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 0.4755 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 1.1890 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 0.7918 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 0.6925 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 1.3312 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 -0.4364 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -0.2300 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 2.1262 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 1.3826 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2626 -0.8827 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 -1.1497 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 0.9488 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6412 -0.1736 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 -2.2606 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -2.6210 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 1.3913 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4578 1.3905 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1153 -1.0160 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 -2.2866 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5211 -0.2252 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3256 1.0972 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8227 -2.5387 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2222 -2.3789 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1350 -1.0246 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5253 -2.1596 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 1.9183 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -1.8165 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 2.2815 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 1.9233 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -0.9248 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 2.6796 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2765 2.2581 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8895 -0.8666 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 1.4812 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5103 -0.4931 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 -2.8239 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1733 -3.4808 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 31 2 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
4.2 InChl
InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
4.3 InChlKey
BBDGBGOVJPEFBT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=C6C=CC=NC6=CC=C5)N=C3
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
