3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.0509 2.1874 -1.6850 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 0.3082 -2.7772 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 0.4897 -1.0006 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 -3.8246 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -0.7698 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -2.0392 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9635 1.2897 -0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 1.1346 0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 3.2849 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 3.1022 1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8210 2.7607 1.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 -2.7794 0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1629 -1.6468 0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9020 -1.7835 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -4.1358 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 -3.0062 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 -3.9978 1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -2.9497 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 0.6106 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -2.0071 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 -0.9526 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 0.3970 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 -1.3394 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 2.6219 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 2.4767 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1181 1.3598 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 0.8344 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 -0.3767 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2011 0.9730 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 3.4491 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 2.3694 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0950 1.9594 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 -2.3859 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 -1.2350 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 -0.8103 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 -2.1056 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8653 -4.8083 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 -4.6196 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 -3.4170 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 -2.8910 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3146 -4.9766 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -3.6651 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 -1.1701 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -1.3507 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -1.8718 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9795 -3.0035 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 -2.3866 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 2.4143 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2502 -0.6937 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2159 2.9196 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 4.3936 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6542 3.6703 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 4.1147 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 1.7669 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 3.0621 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 1.7122 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 18 2 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 44 1 0 0 0 0
7 19 2 0 0 0 0
7 24 1 0 0 0 0
8 19 1 0 0 0 0
8 25 2 0 0 0 0
9 24 2 0 0 0 0
9 25 1 0 0 0 0
10 25 1 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 32 3 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
23 47 1 0 0 0 0
24 30 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S)-N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1
4.3 InChlKey
LQHDJQIMETZMPH-ZBFHGGJFSA-N
4.4 Canonical SMILES
CC1=NC(=NC(=N1)NC2CCCC(C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F)NC
4.5 lsomeric SMILES
CC1=NC(=NC(=N1)N[C@H]2CCC[C@H](C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F)NC
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
