3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-5.5398 -0.6808 -1.0829 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 -0.4870 -2.8443 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 0.7885 -2.6607 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 -4.3389 -1.0276 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8618 -4.1829 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 1.1702 -1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 -1.0862 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6207 2.5843 0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -0.8732 0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -3.8981 0.1198 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3232 -2.8372 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2846 -0.6972 0.8280 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 0.6973 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 2.3741 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 0.5787 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 2.1037 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2296 0.9678 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4697 2.4931 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4571 0.3512 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7910 2.7189 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -1.6791 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -3.0536 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 -1.5093 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2135 -3.5827 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 0.7273 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 1.3134 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 1.5073 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 1.6645 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 2.0522 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 2.2096 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1098 2.4035 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 0.2007 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 -0.0106 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 3.0931 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 1.2237 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 -0.4482 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 2.1537 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 2.8370 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6767 0.2326 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7803 0.9019 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 3.5214 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 1.8496 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 0.8663 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 0.6945 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8613 3.7459 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1826 2.0578 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 -1.6725 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5737 2.8724 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2891 3.2182 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -4.6524 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 -1.1801 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 1.1487 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 1.0322 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 1.5171 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5034 2.2165 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 2.4830 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0849 2.8295 1.7752 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 10 1 0 0 0 0
5 10 2 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 20 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 21 2 0 0 0 0
9 23 1 0 0 0 0
10 22 1 0 0 0 0
11 23 2 0 0 0 0
11 24 1 0 0 0 0
12 23 1 0 0 0 0
12 25 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
M CHG 2 4 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)
4.3 InChlKey
HKOWATVSFKRXRW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CN)CNC2=NC(=NC=C2[N+](=O)[O-])NCC3=CC=CC=C3OC(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
