3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
5.1889 -1.1987 -0.1638 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.5295 1.9475 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 0.9386 -2.0854 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -4.0346 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 3.5723 -2.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -1.7772 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -3.2327 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -1.1100 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 0.6622 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4390 2.8589 1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9986 1.4286 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 2.8536 -1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0458 1.4273 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 3.6125 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 -0.7031 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 3.6132 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 -1.8463 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -0.8233 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 -3.0764 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1402 -2.0991 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1147 -2.8369 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -2.4403 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -3.4077 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -0.7345 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 -2.9824 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9191 -1.6220 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 0.6927 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8121 1.2782 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 1.4859 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0235 2.6570 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 2.8646 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 3.4501 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 0.6557 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 2.8025 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 0.8931 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 1.4811 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 2.8031 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 1.4796 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 0.8888 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 3.7617 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 4.6113 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 4.6218 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 3.7056 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 3.0937 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 4.5027 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6597 3.0932 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2643 0.0335 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -4.0310 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2149 -2.2474 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -0.8611 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 -4.4695 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4371 -3.7092 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 3.1126 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 3.4820 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 4.5237 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 28 1 0 0 0 0
3 29 1 0 0 0 0
4 21 2 0 0 0 0
5 12 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 50 1 0 0 0 0
7 19 2 0 0 0 0
7 20 1 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 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 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 52 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 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
4.2 InChl
InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
4.3 InChlKey
VRQXRVAKPDCRCI-ZNMIVQPWSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=CC=C4F)F
4.5 lsomeric SMILES
C[C@H]1C[C@H](C[C@H](C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=CC=C4F)F
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
