3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-4.7770 0.0859 3.0783 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 -1.1345 2.9382 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -1.4460 1.5420 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 0.7847 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -0.0882 -0.2877 N 0 0 1 0 0 0 0 0 0 0 0 0
-9.0905 -1.8825 -1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 3.0005 -0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 2.1076 0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 0.0424 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 0.1758 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 -5.4792 -1.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7199 -5.4639 0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6786 -1.5626 -0.9629 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0950 -0.9551 -2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 -0.5029 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0661 0.0642 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6177 1.1214 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1197 1.2721 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6000 -2.4611 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3216 -2.8048 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 0.5127 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 2.1871 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 0.6684 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1526 2.3430 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -0.4744 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 1.5836 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 1.7455 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 3.4383 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 2.5691 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 4.7390 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 3.0007 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5380 4.3014 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 5.1706 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9400 4.7899 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 0.7075 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6562 -1.9641 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -1.2975 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6975 -1.1682 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 -3.3980 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 -4.1368 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -4.1219 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 -6.0700 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0998 -2.4677 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 -1.7225 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8518 -0.4287 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4135 -0.9105 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1085 0.3324 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3812 1.0670 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -0.1351 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0982 2.0146 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 1.1163 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0490 -3.3616 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5624 -1.7405 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6570 -2.7311 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0765 -2.3523 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7486 -3.7333 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3839 -3.0693 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 2.7782 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 0.0807 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7451 3.0386 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 3.7279 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 1.5849 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 5.4266 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 6.1875 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 2.5488 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4459 4.8411 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5023 4.1318 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 5.7935 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -1.8106 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 -1.5699 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -3.6835 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1794 -3.6598 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 -7.1478 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 27 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 61 1 0 0 0 0
8 31 1 0 0 0 0
8 35 1 0 0 0 0
8 65 1 0 0 0 0
9 35 2 0 0 0 0
9 37 1 0 0 0 0
10 35 1 0 0 0 0
10 38 2 0 0 0 0
11 40 2 0 0 0 0
11 42 1 0 0 0 0
12 41 1 0 0 0 0
12 42 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 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
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 58 1 0 0 0 0
23 26 2 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
26 27 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
30 63 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 64 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 71 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
4.3 InChlKey
ZOPBZHLJXQAQON-VWLOTQADSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=C(C=N4)C5=CN=CN=C5
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=C(C=N4)C5=CN=CN=C5
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
