3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-2.1202 -1.7140 -0.4269 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -1.4724 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1359 -2.5386 -1.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4960 0.9299 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8876 0.1860 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 0.1092 0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4313 3.4812 0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 0.9826 -0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1226 0.3622 -0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -2.4379 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 -0.1754 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 -1.5135 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 -3.8048 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -2.6003 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 0.9701 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 -0.0999 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 1.1250 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 2.2920 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 2.1878 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 1.2294 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 2.4535 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 1.7511 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 3.5393 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 -0.0211 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8391 -1.2725 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 1.5501 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 -0.9893 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -2.5982 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2475 -1.8455 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2854 -0.0657 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 -1.9926 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -1.2887 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 -0.5702 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 -4.2868 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -3.7169 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -4.4803 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -3.1559 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 -1.6426 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 -3.1567 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 -1.0031 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 3.0792 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -0.7572 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 2.5894 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 2.8091 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 1.4583 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 4.5201 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0739 2.1922 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9849 1.7992 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8874 0.9268 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -2.6249 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 -2.8281 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0326 -3.3960 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9829 -2.5846 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0958 -1.2646 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5802 -2.3816 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4500 -1.1229 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8026 0.5362 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6891 0.1461 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 18 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 2 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-(2-methoxyethoxy)quinolin-4-amine
4.2 InChl
InChI=1S/C21H28N4O4S/c1-13-14(2)24-25-20(13)23-16-7-8-22-17-12-18(29-10-9-28-6)19(11-15(16)17)30(26,27)21(3,4)5/h7-8,11-12H,9-10H2,1-6H3,(H2,22,23,24,25)
4.3 InChlKey
QODPGRHWJBWTJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(NN=C1NC2=C3C=C(C(=CC3=NC=C2)OCCOC)S(=O)(=O)C(C)(C)C)C
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
