3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
4.8929 -0.7779 0.6316 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8599 -0.2996 2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9674 -1.6677 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 4.8010 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 0.5712 -0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 -0.1066 0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 -1.7827 -0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -3.4614 -0.5824 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -3.9261 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 2.9212 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 4.1289 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 3.7247 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 1.5635 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -1.5669 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 0.9985 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 -0.0388 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8133 2.3756 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 2.3474 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 1.1352 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 -2.5365 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2287 -1.2271 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 -1.4088 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 3.5709 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 1.2139 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 3.6122 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 2.4341 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -3.1664 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 -1.8570 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -2.8268 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 -2.2259 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 -3.0358 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 -3.4864 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 2.9918 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 5.0133 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 3.9872 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 4.3374 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 3.3098 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 1.2744 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 1.5771 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 0.4742 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 1.0061 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 0.7376 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3342 0.2035 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3656 -1.0040 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 3.0753 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 2.7345 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -2.8116 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 -0.4802 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 4.4934 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 0.3160 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6516 2.4528 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -3.9184 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 -1.5922 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 -1.9169 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -4.3573 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 -4.1985 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 5.5125 -1.1042 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 5 1 0 0 0 0
1 14 1 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 22 2 0 0 0 0
7 31 1 0 0 0 0
8 29 1 0 0 0 0
8 31 1 0 0 0 0
8 55 1 0 0 0 0
9 31 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
21 28 2 0 0 0 0
21 48 1 0 0 0 0
22 30 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(cyclopropylmethyl)-4-[[4-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C23H25N5O3S/c29-19-7-10-21-17(14-19)2-1-13-28(21)22-11-12-24-23(27-22)26-18-5-8-20(9-6-18)32(30,31)25-15-16-3-4-16/h5-12,14,16,25,29H,1-4,13,15H2,(H,24,26,27)
4.3 InChlKey
QRJTZIJWDLJKQO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)O)N(C1)C3=NC(=NC=C3)NC4=CC=C(C=C4)S(=O)(=O)NCC5CC5
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
