3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-5.1548 -0.8500 -0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 -1.4028 1.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 1.4800 1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 -1.4604 -2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 -1.0739 1.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 2.2115 -2.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 -2.7201 -0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 -0.7470 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8269 -0.4090 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1737 -1.7131 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3073 -0.0106 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 -0.2362 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -0.5134 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 0.6798 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 1.3343 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 0.1266 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 1.0479 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 1.7065 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 2.6109 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 2.8258 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -2.7678 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 0.9969 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 0.0018 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 1.0646 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 1.5507 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 -0.4842 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -0.0482 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -0.5435 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4222 1.6101 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8295 0.0697 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6902 1.1148 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -1.5771 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8695 -3.8745 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6874 -0.4418 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9018 0.3425 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8088 -1.8344 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5972 -2.6169 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1415 0.9045 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 0.2894 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5711 -1.7047 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1836 -1.5713 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 0.8837 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -0.0992 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 3.1463 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 3.5236 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 -3.1544 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -2.8732 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 -3.3501 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 2.3681 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -0.5129 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3254 -1.3713 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 2.4279 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8270 -0.2974 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5687 1.5467 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -2.7643 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 -4.5768 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7746 -4.3402 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 -3.5832 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 32 2 0 0 0 0
5 8 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 15 2 0 0 0 0
6 20 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
7 55 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
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 32 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-N-methylnaphthalene-1-carboxamide
4.2 InChl
InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)
4.3 InChlKey
CUDVHEFYRIWYQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC
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
