3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
2.9966 -3.7067 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -0.4814 -1.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 -2.7037 0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 -2.6182 1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0245 1.4766 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 -0.7488 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -1.2203 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -1.5331 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -2.4262 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 0.5100 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 0.1456 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 0.4680 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 -1.0641 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 0.9129 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 1.9142 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 0.9295 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 2.4794 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 -3.1232 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 1.0753 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.5996 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 2.0600 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -2.9689 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.3467 2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 3.5335 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 1.9605 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4158 -0.3232 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9920 2.3438 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 0.1623 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 -0.7234 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 1.0864 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 -1.6655 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 1.8448 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 0.4958 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -4.0736 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7143 0.7575 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 2.4896 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 2.1531 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 3.4129 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 1.8056 3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 4.4115 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 3.1483 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 3.8724 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 2.7325 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2680 -1.3969 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2672 3.3931 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5527 -0.5159 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -2.0105 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -2.9619 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 8 2 0 0 0 0
3 18 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
5 27 2 0 0 0 0
5 28 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
9 18 2 0 0 0 0
9 22 1 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3,4-dimethylanilino)-7-pyridin-4-ylquinoline-3-carboxamide
4.2 InChl
InChI=1S/C23H20N4O/c1-14-3-5-18(11-15(14)2)27-22-19-6-4-17(16-7-9-25-10-8-16)12-21(19)26-13-20(22)23(24)28/h3-13H,1-2H3,(H2,24,28)(H,26,27)
4.3 InChlKey
BIICXZWYHQOUEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2C(=O)N)C4=CC=NC=C4)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
