3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
6.9116 -5.6749 -0.4062 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -0.7733 -0.0269 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4490 0.4196 -0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -0.8852 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 1.4550 1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 2.9347 1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3784 -2.4555 1.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9438 -2.3410 -0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 1.9960 -0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -0.3293 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 0.9523 0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5736 1.5068 -2.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7640 3.1149 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 0.6720 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5833 2.3033 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 1.3769 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 3.0505 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9434 3.1249 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0390 -0.0570 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7609 -1.7176 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 1.8504 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 -2.0710 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -2.7011 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 1.0802 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9643 0.4827 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -3.4079 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 -4.0379 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 1.4513 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 0.5488 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5383 -4.3913 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 1.3322 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 0.0723 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5705 2.2142 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1818 -0.5309 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 0.1983 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 2.3401 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1796 -1.4805 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7458 -0.4139 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9623 -1.4217 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 2.4398 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 2.4232 -1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -2.4415 2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7007 -2.2086 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 4.0616 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 3.3607 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3910 2.9121 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7279 3.9914 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9612 2.2565 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5950 3.1347 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5533 4.0218 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6037 2.2608 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8569 -1.3704 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -2.4810 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6096 0.0994 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5170 -3.6869 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -4.8024 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -0.8164 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 3.0344 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -0.5344 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 3.2253 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3309 -0.3258 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 3.2119 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5009 3.1726 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 -3.2861 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6731 -1.5345 3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4811 -2.6029 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4348 -3.0211 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 -2.3393 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2667 -1.2710 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 21 2 0 0 0 0
7 37 1 0 0 0 0
7 42 1 0 0 0 0
8 39 1 0 0 0 0
8 43 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
11 54 1 0 0 0 0
12 29 2 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
25 34 1 0 0 0 0
26 30 2 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 40 1 0 0 0 0
29 38 1 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
36 60 1 0 0 0 0
37 39 1 0 0 0 0
38 39 2 0 0 0 0
38 61 1 0 0 0 0
40 41 2 0 0 0 0
40 62 1 0 0 0 0
41 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
43 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C31H26F2N4O6/c1-17(2)36-16-22(30(39)37(31(36)40)20-8-5-18(32)6-9-20)29(38)35-19-7-10-26(23(33)13-19)43-25-11-12-34-24-15-28(42-4)27(41-3)14-21(24)25/h5-17H,1-4H3,(H,35,38)
4.3 InChlKey
FKCWHHYUMFGOPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=C(C(=O)N(C1=O)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C=C(C(=CC5=NC=C4)OC)OC)F
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
