3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-0.8580 1.5659 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 -0.5750 1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -2.8756 1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -3.5178 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 -0.9563 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 0.6629 -0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 -0.8822 0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2544 1.3679 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 1.8224 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 -0.1438 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 2.1623 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 1.6483 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -2.3966 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 1.9402 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 1.0398 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -2.9603 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 -2.9969 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 1.4985 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 -0.3278 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 3.2940 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -1.1914 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 2.8573 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 -0.6500 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 3.7528 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 -1.5178 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -2.6208 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 1.2968 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 2.8923 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 1.8891 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8635 1.9695 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 3.2409 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 1.2422 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1190 1.2001 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 2.7252 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 -0.5421 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5781 -2.6591 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2449 -2.7315 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 -2.5339 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 -4.0480 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -2.7472 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 -2.6141 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 -4.0876 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 4.0148 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 3.2420 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 4.8085 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 -0.2770 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 -1.8712 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -2.2086 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 -0.9118 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 -2.0840 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7722 -3.8380 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 26 1 0 0 0 0
3 51 1 0 0 0 0
4 26 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 18 2 0 0 0 0
6 23 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-2-methylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H25N3O4/c1-10(2)21-18(25)19(4,5)9-26-13-8-6-7-12-15(13)16(20)14(17(23)24)11(3)22-12/h6-8,10H,9H2,1-5H3,(H2,20,22)(H,21,25)(H,23,24)
4.3 InChlKey
RHXLOOCFQPJWBW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=N1)C=CC=C2OCC(C)(C)C(=O)NC(C)C)N)C(=O)O
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
