3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 0 0 0 0 0 0999 V2000
6.8116 -0.9163 -0.1647 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 4.3256 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 4.3229 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7416 -5.7894 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 1.0343 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -4.5904 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 3.7067 0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 3.0148 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -4.3527 0.5968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 -3.2512 0.9538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 -2.8863 -1.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2427 -1.7605 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 4.9270 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9237 6.0430 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 6.3451 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 4.2873 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 4.0553 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 3.0380 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 2.0111 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 2.5201 2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 2.8861 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 1.0291 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 2.0041 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 1.8506 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 2.2164 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 -3.6594 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 -5.6688 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 -3.5493 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 0.0401 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 1.0150 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9439 1.6985 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 -4.5219 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5866 -6.4838 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 0.0329 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -4.0231 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4871 0.1205 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -1.0017 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -2.6876 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 -3.6040 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 -1.5279 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1257 -1.8714 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6561 0.2839 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 -0.6625 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 6.3620 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 6.1608 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 6.6954 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 6.8348 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 3.7784 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 2.9512 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 2.6304 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 3.2623 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.0226 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 2.7299 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.7034 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 -3.4524 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -5.5527 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 -6.2380 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 1.4481 3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 2.1273 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 -3.5579 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -2.4983 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1549 -0.7255 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3829 1.0079 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 -4.6726 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 -4.0332 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7015 -6.7017 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -7.4409 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 -3.9064 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -5.0754 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -2.4132 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 -1.0990 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 -3.6615 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3094 1.1336 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8798 -0.5504 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 39 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 49 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 35 1 0 0 0 0
10 39 1 0 0 0 0
10 70 1 0 0 0 0
11 38 1 0 0 0 0
11 41 1 0 0 0 0
11 72 1 0 0 0 0
12 41 2 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
21 51 1 0 0 0 0
22 29 1 0 0 0 0
22 52 1 0 0 0 0
23 30 2 0 0 0 0
23 53 1 0 0 0 0
24 31 2 0 0 0 0
24 58 1 0 0 0 0
25 31 1 0 0 0 0
25 59 1 0 0 0 0
26 32 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 33 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 35 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 34 2 0 0 0 0
29 62 1 0 0 0 0
30 34 1 0 0 0 0
30 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 2 0 0 0 0
36 42 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
40 71 1 0 0 0 0
42 43 2 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-(4-fluorophenyl)-1-N-[4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C31H31FN6O5/c32-20-1-3-21(4-2-20)35-29(40)31(10-11-31)30(41)36-22-5-7-23(8-6-22)43-26-9-12-33-27-24(26)19-25(37-27)28(39)34-13-14-38-15-17-42-18-16-38/h1-9,12,19H,10-11,13-18H2,(H,33,37)(H,34,39)(H,35,40)(H,36,41)
4.3 InChlKey
PKOVTRMHYNEBDU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C(=O)NC2=CC=C(C=C2)OC3=C4C=C(NC4=NC=C3)C(=O)NCCN5CCOCC5)C(=O)NC6=CC=C(C=C6)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
