3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-3.8893 0.2362 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -0.0175 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5384 -1.4679 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 1.2979 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 2.8774 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -0.9406 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6464 -0.5920 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4062 -0.9656 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8683 -1.5103 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6374 -1.8695 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 -0.3806 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 0.7779 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 1.7785 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 0.8447 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 1.8238 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -0.0622 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 1.9214 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 0.9969 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 0.0121 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 1.0944 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 2.0787 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 2.9378 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 -0.5391 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 -1.1852 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -0.6756 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7888 -2.1043 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5242 -1.9678 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 -1.4584 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 -2.9410 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -1.9358 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1426 -0.6798 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9721 0.4527 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 -1.3184 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7134 0.0496 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5769 -2.5408 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5773 -1.1993 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1792 -1.8191 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -2.9153 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8599 -0.5155 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 -1.4115 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 2.8398 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 2.5322 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -0.8291 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 -0.7056 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 2.1913 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 3.7286 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -1.1108 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3506 -0.1740 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 -2.4679 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0662 -1.5555 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4152 -2.3280 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5005 -3.3956 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3672 -3.7604 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 13 2 0 0 0 0
5 17 2 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 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 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylphenoxy)-7-(1-piperidin-4-ylpyrazol-4-yl)quinoline
4.2 InChl
InChI=1S/C24H24N4O/c1-17-2-5-21(6-3-17)29-24-10-13-26-23-14-18(4-7-22(23)24)19-15-27-28(16-19)20-8-11-25-12-9-20/h2-7,10,13-16,20,25H,8-9,11-12H2,1H3
4.3 InChlKey
VPVLPCIBKVWFDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)OC2=C3C=CC(=CC3=NC=C2)C4=CN(N=C4)C5CCNCC5
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
