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
-6.4068 -0.3984 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2332 -0.7489 -0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 1.7355 0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 -0.3029 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 2.7471 1.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -0.6909 -1.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 0.7686 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9559 -1.5936 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6774 0.3686 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3480 -1.9088 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -0.1717 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 0.5105 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 -0.6277 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 0.2802 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 0.7364 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -0.4017 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 0.5186 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 0.7974 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 1.2431 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 1.5789 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 0.5600 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -0.4201 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -0.3992 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 2.4389 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -1.0081 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 0.8889 -1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -0.7546 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 0.2399 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 -1.9610 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 -1.7108 2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5560 -2.3144 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9025 1.5577 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3851 1.1933 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -2.4642 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0151 -1.4346 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3545 1.2262 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6165 0.1029 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2778 -2.2435 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7811 -2.7357 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1474 -0.9930 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 0.8579 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 -1.1457 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 1.2526 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 -0.7491 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 2.3669 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -1.3182 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 3.1064 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 1.6263 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 -0.3048 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3063 0.4559 -3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8143 -2.4486 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 -1.9830 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1212 -3.0615 2.1981 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 18 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 25 1 0 0 0 0
6 28 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 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 31 2 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
4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
4.2 InChl
InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
4.3 InChlKey
CDOVNWNANFFLFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)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
