3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-7.0135 -0.0707 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 1.7581 -0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 2.6926 -1.2614 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 -0.1662 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9873 -0.6404 1.6911 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 1.2458 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 0.8566 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 0.5758 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -0.4701 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 0.6596 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 1.6430 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 0.4670 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 2.3733 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5745 -1.0577 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 1.0080 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 -0.2462 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -0.9309 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 0.8473 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 -0.0943 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 0.1050 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 -1.4057 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2402 -2.0967 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 0.6663 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9087 -0.2753 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 0.3719 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 -1.9716 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8392 -2.5550 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2946 -1.7935 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3284 -1.4958 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 2.3978 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 2.9829 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 -1.0833 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 1.8144 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -0.5003 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 1.2710 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -0.3800 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6632 -2.1195 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6191 0.9602 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3825 -0.7006 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 -2.5706 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6887 0.6668 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 -2.3253 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3787 -3.3676 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 -1.7261 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6819 -2.8138 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1366 -1.1091 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7358 -1.2200 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7180 -2.5076 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1727 -0.7987 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 16 2 0 0 0 0
5 14 1 0 0 0 0
5 25 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 31 1 0 0 0 0
14 22 2 0 0 0 0
15 25 1 0 0 0 0
15 33 1 0 0 0 0
16 32 1 0 0 0 0
17 26 1 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 37 1 0 0 0 0
22 27 1 0 0 0 0
22 40 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
4.2 InChl
InChI=1S/C24H20N4O/c1-16(2)29-19-9-7-17(8-10-19)18-13-26-24-22(14-27-28(24)15-18)20-11-12-25-23-6-4-3-5-21(20)23/h3-16H,1-2H3
4.3 InChlKey
JMIFGARJSWXZSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CC=NC5=CC=CC=C45)N=C2
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
