3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-1.3745 -1.8549 -0.1342 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 1.9923 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 1.6517 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7480 -1.6496 -1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4191 -0.5486 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 0.0388 0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -0.0576 -0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -0.0225 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5643 -0.8950 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7841 0.2496 -1.4631 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2858 -0.0796 2.1951 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4183 2.3347 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 1.3392 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3157 3.3360 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3986 3.1938 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8815 1.7630 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9478 1.5800 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 0.3305 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 -1.9398 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -2.5402 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -2.7294 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 0.7676 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -3.9303 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8309 -4.1195 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -4.7199 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 0.3944 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 -0.5454 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 1.7543 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 1.2346 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 -0.1252 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 2.1745 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 1.0783 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5861 0.3732 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4543 -0.1849 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2841 1.2038 1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2058 0.6116 2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8119 -1.0506 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8142 -0.4093 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1243 4.0752 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 3.8824 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3674 2.8010 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2070 3.9336 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5108 2.5548 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 3.7358 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6304 2.5630 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0260 1.1916 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 1.0914 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 2.5322 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 -1.0581 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -1.9429 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -2.2783 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 -4.3979 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2923 -4.7345 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 -1.0283 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 -5.8023 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 2.5434 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 -0.8799 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 3.2348 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4438 1.7537 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1965 -1.3015 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0977 0.6817 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0097 -0.5320 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 37 2 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 54 1 0 0 0 0
9 34 1 0 0 0 0
9 37 1 0 0 0 0
9 60 1 0 0 0 0
10 33 1 0 0 0 0
10 38 2 0 0 0 0
11 34 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 2 0 0 0 0
17 48 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
35 36 2 0 0 0 0
35 59 1 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
4.2 InChl
InChI=1S/C27H24FN7O3/c1-27(2,3)21-14-22(35(34-21)16-7-5-4-6-8-16)32-26(37)31-19-10-9-17(13-18(19)28)38-20-11-12-29-25-24(20)30-15-23(36)33-25/h4-15H,1-3H3,(H,29,33,36)(H2,31,32,37)
4.3 InChlKey
KYYKGSDLXXKQCR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C(=NC=C3)NC(=O)C=N4)F)C5=CC=CC=C5
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
