3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.5670 1.8330 -1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9815 1.0537 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -3.0994 -1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 -0.0689 -1.4271 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 -2.6851 0.8829 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 1.5742 -0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3940 -0.1317 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 -1.9325 0.6253 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -0.6713 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -0.9431 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 1.2984 -1.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7678 -1.5815 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 -0.1758 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 0.4707 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 0.7164 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 -1.3111 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -2.0794 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 0.0501 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 1.4072 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 2.0845 -2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -2.9107 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 1.1506 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -0.7139 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -2.4168 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 1.3332 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 2.3575 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 -2.0124 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 1.4379 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 2.6832 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 1.6720 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2757 1.6107 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 1.7987 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 -0.5222 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 1.0832 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 -2.0061 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 3.1370 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 2.0483 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 1.6792 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 -3.8168 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 1.2005 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 3.1715 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 2.6956 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 2.1738 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 -2.8237 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3504 -2.2161 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 -2.0376 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 1.3847 3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 3.5355 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 2.1885 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 3.0933 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6004 1.8051 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 1.6941 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.3852 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -2.1277 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 24 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 21 2 0 0 0 0
6 19 1 0 0 0 0
6 30 2 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 17 2 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 25 2 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 31 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carboxamide
4.2 InChl
InChI=1S/C23H23N5O3/c1-12(18-7-5-6-8-25-18)27-22-15-10-20(30-4)16(21-13(2)28-31-14(21)3)9-19(15)26-11-17(22)23(24)29/h5-12H,1-4H3,(H2,24,29)(H,26,27)/t12-/m1/s1
4.3 InChlKey
XBNCGLIDWYZIGK-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC(=C3NC(C)C4=CC=CC=N4)C(=O)N)OC
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC(=C3N[C@H](C)C4=CC=CC=N4)C(=O)N)OC
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
