3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
2.2131 -2.3544 0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 -3.4929 0.6843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 0.5516 -1.8555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 1.0524 0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -0.9582 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 -1.7557 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 -1.2810 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -0.2868 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 0.4672 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 0.0298 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.8731 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -3.1176 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -0.3533 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 1.1344 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 -0.1117 -2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 0.1849 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 0.3237 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 1.0686 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 2.2967 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 1.4801 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 2.5618 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 3.4335 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 -1.3784 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 -3.8587 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 -2.3884 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -0.9250 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 1.7247 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -0.6551 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 -0.0080 -3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 0.2705 3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 1.6004 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 1.6464 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 3.5767 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 4.0458 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 3.0703 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 4.0591 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinoline
4.2 InChl
InChI=1S/C18H14N4/c1-12-5-4-8-17(21-12)18-15(11-20-22-18)13-9-10-19-16-7-3-2-6-14(13)16/h2-11H,1H3,(H,20,22)
4.3 InChlKey
KJTYZDORHCDZPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(C=NN2)C3=CC=NC4=CC=CC=C34
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
