3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
8.3504 4.3323 -1.1138 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -1.5812 2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1974 -1.7650 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 -0.8917 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5796 1.5065 1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5229 3.5297 -0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 -1.8699 -0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 0.0499 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 -2.7026 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 3.5537 0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 -2.1520 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 -2.7329 2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -3.6146 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -1.8346 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 -1.2715 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -1.6247 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 1.1432 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 -1.2965 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -1.7080 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0977 0.9445 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 2.4194 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 -1.0513 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -1.4629 -2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8346 2.0218 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7121 3.4969 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 -1.1344 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6419 3.2980 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -1.4643 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.6904 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 -1.3599 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 0.7128 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 -2.8482 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5947 1.4573 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6035 -0.5905 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 0.8046 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -3.4130 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 2.9102 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3356 1.8900 2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 4.9892 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0372 -2.4837 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -2.9002 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 -3.9774 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 -4.3467 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 -2.1067 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 0.2789 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -1.2090 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 -1.9630 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 -0.0128 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 2.5880 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -0.7800 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -1.5295 -3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 1.8687 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 4.4906 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 1.2289 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 -3.4793 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3964 -1.0857 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -4.4900 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 2.9919 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1989 2.4594 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4463 2.5240 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2163 1.0050 3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 5.2705 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 5.2685 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 5.4923 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 37 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 44 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 45 1 0 0 0 0
9 30 2 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 39 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 36 2 0 0 0 0
32 55 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 35 2 0 0 0 0
34 56 1 0 0 0 0
36 57 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C29H25FN4O5/c1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)
4.3 InChlKey
JSPCKALGNNVYOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=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
