3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-8.4975 -3.9719 0.0428 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 2.0795 1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8044 1.8644 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -0.1055 -1.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1920 1.7784 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1930 -0.2461 1.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 1.7228 -0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 0.4088 0.8057 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 -3.0375 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 2.5391 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 3.9851 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 3.4791 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7018 2.0885 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 1.5674 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 1.2633 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0312 -0.7096 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 0.9440 -2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 1.1243 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9510 -1.8031 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9449 -0.7182 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 0.4858 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 0.6660 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7843 -2.9050 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7783 -1.8201 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 0.3468 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6980 -2.9136 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -1.0549 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -0.8261 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 -1.8589 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7971 -2.2684 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 0.3918 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -1.6309 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5337 0.5926 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0330 -0.4202 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 -3.2182 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8485 2.8060 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4021 -0.6255 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 4.2805 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 4.6290 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 3.8143 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5782 3.4074 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 1.8009 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 0.3378 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 1.0476 -3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 1.3554 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2433 -1.8092 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0644 0.0901 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 0.2386 -3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 0.5843 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7220 -3.7567 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4900 -1.8285 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 1.1934 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -2.4849 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -2.4134 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 -4.1866 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 3.6847 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0541 2.4832 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 3.0794 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2365 -0.4210 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5435 -0.0434 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3932 -1.6953 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 33 1 0 0 0 0
5 36 1 0 0 0 0
6 34 1 0 0 0 0
6 37 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 42 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 43 1 0 0 0 0
9 29 2 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 35 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
4.3 InChlKey
ONIQOQHATWINJY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)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
