3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
6.2278 1.6798 0.0615 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3478 1.1858 -1.8645 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 2.5681 -0.5352 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 0.7150 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -0.7717 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 1.1096 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -1.3526 -0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -2.0358 -1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 0.9032 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 -0.3116 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -0.0484 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4212 0.8734 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0739 2.1932 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 1.5425 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 -0.9595 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 -1.6774 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -1.2264 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -0.1597 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9898 -2.1636 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 0.2587 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 -1.8749 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8815 -0.3898 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -1.4567 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 1.3990 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1288 0.0641 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1080 1.7128 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 -0.0523 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5093 0.9270 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 3.0823 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1545 2.2751 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5872 2.2123 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 2.4421 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -1.7381 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 -2.6910 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 0.0496 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 0.3472 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 -3.0365 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 -2.7060 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8395 -0.0796 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 -1.9615 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 10 2 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 19 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
4.2 InChl
InChI=1S/C16H16F3N5/c1-10(2)24-9-23-13-14(21-8-22-15(13)24)20-7-11-4-3-5-12(6-11)16(17,18)19/h3-6,8-10H,7H2,1-2H3,(H,20,21,22)
4.3 InChlKey
REKSFCCYDQMSIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC(=CC=C3)C(F)(F)F
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
