3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
6.3491 1.4580 -0.3965 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 -0.2596 -1.7476 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2409 -1.1123 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9225 0.6050 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 1.2404 1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -2.1479 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 0.3964 -0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 1.5062 -0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 1.4418 1.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 0.9527 -1.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 1.3657 2.7328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 1.8765 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 2.5419 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 0.6415 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 1.5460 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 -0.3155 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0232 0.0106 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5950 -1.5737 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 1.2911 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6103 -2.8261 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4527 -0.4732 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0705 -1.8996 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 1.2238 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 0.7497 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 0.8719 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 0.6396 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8522 -0.3136 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 -1.6651 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0194 0.1612 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -2.5419 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8546 -0.7155 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5226 -2.0671 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 -2.6091 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 2.6175 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 3.3534 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 2.9938 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 0.9802 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 0.0970 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 1.1645 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 2.0474 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 -1.1313 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -0.7663 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 1.3603 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6185 -3.2406 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 -3.6003 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2231 -2.6054 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4186 -0.8792 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6932 0.3541 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9588 -0.0419 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9728 -2.5220 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3036 -2.4529 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3406 -1.0290 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 0.4911 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 0.7910 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 1.6289 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 -3.5959 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1729 -2.7494 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 -2.9284 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 -1.8081 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 -3.4644 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 26 2 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 19 1 0 0 0 0
9 23 2 0 0 0 0
10 19 2 0 0 0 0
10 24 1 0 0 0 0
11 23 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C22H27F2N5O4/c1-22(2,3)33-21(31)29-9-7-12(8-10-29)27-20-26-11-13(19(25)28-20)18(30)16-15(32-4)6-5-14(23)17(16)24/h5-6,11-12H,7-10H2,1-4H3,(H3,25,26,27,28)
4.3 InChlKey
JVCXCFYGHOKTCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC2=NC=C(C(=N2)N)C(=O)C3=C(C=CC(=C3F)F)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
