3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
4.6107 -1.7052 -1.3918 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 -1.8518 0.7720 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -3.2874 -0.4081 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -1.7948 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 0.0091 -0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 0.9029 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 1.0805 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -0.8993 -0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 1.2279 -0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 2.3417 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 3.0514 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 2.9187 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 0.2868 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -1.0887 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -1.6322 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 -1.9595 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 0.4310 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 0.9158 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 -0.2980 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 1.8210 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9531 -0.6065 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8685 0.2987 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 1.5124 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 -2.6630 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0681 0.9884 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 2.8690 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 2.4600 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 4.0286 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8027 3.8078 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1514 2.2380 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 0.3326 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 -2.7025 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 2.2203 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -0.9534 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 2.7696 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 2.2627 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 -3.5654 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -2.2230 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 -2.9826 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0505 1.9226 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8595 1.1460 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0872 0.5935 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 13 2 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 17 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C16H17F3N4O2/c1-24-12-6-5-10(7-13(12)25-2)22-15-20-8-11(16(17,18)19)14(23-15)21-9-3-4-9/h5-9H,3-4H2,1-2H3,(H2,20,21,22,23)
4.3 InChlKey
BQROJYIEHOOQBY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC3CC3)C(F)(F)F)OC
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
