3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
7.9846 -5.2691 -0.3512 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 3.7354 0.6552 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 1.6255 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 3.1705 0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1714 -1.7704 2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6619 -2.5167 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 2.9066 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 -0.3059 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 -0.1818 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 0.7413 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1228 0.4225 -2.6570 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 -1.5646 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -2.6118 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 1.1388 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2918 1.8521 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 0.2708 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2602 0.8828 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 -0.1016 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 1.2140 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4456 -1.7689 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 -0.2962 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 1.6909 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 -3.8633 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 0.9630 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9126 -1.2311 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3796 -1.0389 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6576 -1.6028 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 -2.4277 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 1.4066 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0542 -3.0206 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3992 -4.0678 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 1.7560 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 2.2627 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -0.1148 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 2.4844 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 0.1069 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 1.3303 -2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 3.6304 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 5.1420 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 -2.9647 2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9645 -2.0150 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3388 0.9504 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9798 -0.9858 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 -0.0138 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6395 -4.6913 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9734 -1.3427 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -2.3943 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 -1.5559 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -3.2807 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -0.2334 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0362 -3.1818 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 2.4967 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 3.1480 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 -1.1330 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 -0.7450 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 1.7212 -3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3557 3.3181 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4129 3.2181 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9041 5.5272 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 5.4817 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3290 5.5774 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7879 -3.2718 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3910 -2.7847 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7088 -3.7676 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6519 -2.8630 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3059 -1.3460 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9681 -1.4894 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 35 1 0 0 0 0
3 19 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 25 1 0 0 0 0
5 40 1 0 0 0 0
6 27 1 0 0 0 0
6 41 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 14 2 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
10 50 1 0 0 0 0
11 18 2 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 23 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
18 26 1 0 0 0 0
19 32 1 0 0 0 0
20 30 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
23 31 2 0 0 0 0
23 45 1 0 0 0 0
24 33 2 0 0 0 0
24 34 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 35 2 0 0 0 0
29 36 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
32 37 2 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 36 2 0 0 0 0
34 54 1 0 0 0 0
36 55 1 0 0 0 0
37 56 1 0 0 0 0
38 39 1 0 0 0 0
38 57 1 0 0 0 0
38 58 1 0 0 0 0
39 59 1 0 0 0 0
39 60 1 0 0 0 0
39 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 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]-4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C30H26F2N4O5/c1-5-40-28-16-36(23-8-6-18(31)12-17(23)2)35-29(28)30(37)34-19-7-9-25(21(32)13-19)41-24-10-11-33-22-15-27(39-4)26(38-3)14-20(22)24/h6-16H,5H2,1-4H3,(H,34,37)
4.3 InChlKey
ISPBCAXOSOLFME-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CN(N=C1C(=O)NC2=CC(=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)F)C5=C(C=C(C=C5)F)C
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
