3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-3.7356 -0.4568 -1.8776 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 -0.4050 -0.3675 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 0.8504 -2.1354 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 0.7049 -0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9271 2.3975 0.5734 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -1.0003 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 -0.1479 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 2.0964 1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 -2.3523 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -4.3521 0.7082 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2826 -0.1505 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2808 -1.2324 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 -1.3044 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 -0.0229 -1.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2815 0.6103 -2.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 0.2303 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 2.0102 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 1.2948 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 1.0727 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 -1.0946 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 1.9226 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -2.6209 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 -4.0514 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 2.2390 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 1.2052 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 3.5665 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 1.4988 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 -3.7907 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 -5.7978 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 3.8601 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 2.8264 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 0.3937 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 0.8101 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 -0.9915 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0550 -1.9382 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 -2.0570 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9544 -1.1100 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -1.0323 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 1.6084 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 0.0053 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 0.7093 -3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 2.6308 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 3.0002 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -3.0706 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 2.6095 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 0.9201 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 -2.4796 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 -1.9131 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 -4.2337 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 -4.7135 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 0.1700 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 4.3805 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 -4.0249 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -4.1823 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 -2.6991 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 -6.0219 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -6.3209 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -6.2149 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 4.8937 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8571 3.0766 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 20 2 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 23 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 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
15 41 1 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1-cyclopropylethyl)-2-N-[2-(dimethylamino)ethyl]-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
4.2 InChl
InChI=1S/C22H28F3N7/c1-14(16-7-8-16)32-13-28-18-19(29-21(30-20(18)32)26-9-10-31(2)3)27-12-15-5-4-6-17(11-15)22(23,24)25/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H2,26,27,29,30)
4.3 InChlKey
GHRNSZVMIARHIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1CC1)N2C=NC3=C(N=C(N=C32)NCCN(C)C)NCC4=CC(=CC=C4)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
