3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 0 0 0 0 0 0999 V2000
-3.1110 -3.3967 0.7849 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 3.3088 4.3158 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 3.7409 -0.1104 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 -3.7656 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 -4.3414 1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 2.5178 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 1.4617 -0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 2.3629 -3.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2477 0.4473 -4.6542 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5143 -0.0875 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 -1.9054 1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -1.6290 -1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -3.1314 1.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 0.7013 -0.5478 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -1.6539 -0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -1.6482 2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -0.2535 3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -1.0725 3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -2.9481 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -2.1294 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5137 -3.4187 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 -1.8065 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -2.3367 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 -0.9798 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -2.0157 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6515 -0.4613 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 -1.1938 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 -0.6748 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 -0.2212 -2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 0.4589 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 -0.8861 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 0.9390 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.6192 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 1.8593 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.3999 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 -1.8830 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 1.1903 -3.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1662 -0.3580 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 2.8540 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7594 2.7546 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 3.1338 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 2.9132 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 3.2520 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 3.4725 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 3.5316 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8901 1.2793 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -2.3822 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -0.0858 4.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 0.5717 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -0.7755 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -1.4587 4.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -1.5090 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -4.0613 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -2.2476 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -0.5619 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -2.4164 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -0.0404 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -0.9431 -3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 0.2655 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 2.7743 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -2.9310 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 2.8450 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 2.9860 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 3.4867 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 3.1152 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 2.7006 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3826 2.5228 -4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 3.7947 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9820 1.3322 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5725 1.7137 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4904 1.8541 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 43 1 0 0 0 0
3 44 1 0 0 0 0
6 33 1 0 0 0 0
6 39 1 0 0 0 0
7 35 1 0 0 0 0
7 40 1 0 0 0 0
8 37 1 0 0 0 0
8 67 1 0 0 0 0
9 37 2 0 0 0 0
10 38 1 0 0 0 0
10 46 1 0 0 0 0
11 16 1 0 0 0 0
11 52 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
12 54 1 0 0 0 0
13 21 1 0 0 0 0
13 23 2 0 0 0 0
14 35 2 0 0 0 0
14 38 1 0 0 0 0
15 36 1 0 0 0 0
15 38 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 28 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 36 2 0 0 0 0
32 34 1 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
34 60 1 0 0 0 0
36 61 1 0 0 0 0
39 41 2 0 0 0 0
39 42 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 44 1 0 0 0 0
41 65 1 0 0 0 0
42 43 2 0 0 0 0
42 66 1 0 0 0 0
43 45 1 0 0 0 0
44 45 2 0 0 0 0
45 68 1 0 0 0 0
46 69 1 0 0 0 0
46 70 1 0 0 0 0
46 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid
4.2 InChl
InChI=1S/C31H25F2N5O7S/c1-43-29-25(14-35-31(37-29)44-2)16-3-6-24-26(9-16)34-15-27(46(41,42)38-20-4-5-20)28(24)36-21-7-17(30(39)40)8-22(13-21)45-23-11-18(32)10-19(33)12-23/h3,6-15,20,38H,4-5H2,1-2H3,(H,34,36)(H,39,40)
4.3 InChlKey
RZBCPMYJIARMGV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC(=NC=C1C2=CC3=NC=C(C(=C3C=C2)NC4=CC(=CC(=C4)C(=O)O)OC5=CC(=CC(=C5)F)F)S(=O)(=O)NC6CC6)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
