3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-7.1520 -1.2791 -1.2904 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7785 0.5930 -0.2496 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1243 0.3479 -2.3028 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 1.1598 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6367 -1.7010 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 0.6004 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 1.3304 -0.5708 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 -2.4374 0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9038 0.3905 -0.9848 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 -0.5566 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 -2.7613 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 1.0735 0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5435 0.0982 1.8226 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1800 2.0789 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 1.3979 2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -0.1619 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.7747 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 0.7085 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 -0.6841 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -1.9226 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -1.8550 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 2.3071 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -2.4660 1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 2.5486 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 3.7479 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9846 0.2258 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 4.0530 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 -0.0677 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -1.8921 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 -0.8512 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -0.5905 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 -2.2047 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2077 -0.3084 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1539 -0.1472 -2.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 1.4467 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -0.3832 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 3.0410 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 2.2544 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 1.2198 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 2.0484 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -0.2005 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -2.3883 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 2.1516 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3510 -3.3745 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 2.1114 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 2.2937 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5197 3.8487 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.3116 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 4.3967 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 4.7289 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3110 0.8432 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 -0.8271 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 1.6011 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -3.4226 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3782 1.2854 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 -2.9141 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6587 0.5176 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5453 -1.0200 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9899 0.3796 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 18 2 0 0 0 0
5 31 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
7 53 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
8 54 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
9 55 1 0 0 0 0
10 28 2 0 0 0 0
10 29 1 0 0 0 0
11 29 2 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 15 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 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
4.2 InChl
InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
4.3 InChlKey
RYYNGWLOYLRZLK-RBUKOAKNSA-N
4.4 Canonical SMILES
CC(=O)NCC(=O)N1C2CCC1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)F
4.5 lsomeric SMILES
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)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
