3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-5.9810 -1.6032 1.3290 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 0.3287 0.3670 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 -4.0383 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 -0.6774 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -2.1136 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 0.9271 -0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 0.2000 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 2.4606 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 2.7608 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9451 0.3230 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -0.2749 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 0.8809 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9352 -1.2676 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -0.1088 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 -0.6643 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 -0.3699 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -1.4229 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -1.0746 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -1.8844 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -3.0703 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 -3.2214 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -4.3441 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 1.1369 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 3.5536 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 4.0964 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 4.6447 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0694 4.8230 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 1.1455 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 -0.7690 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 0.5401 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 1.7787 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 1.2041 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8321 -1.5669 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -2.1840 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 -0.9328 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 0.3932 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -1.6191 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -2.4546 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -1.3173 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 -1.3064 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -3.3316 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 -2.6110 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -3.0585 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -3.7561 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -4.8860 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -5.0119 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 3.4896 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 5.6843 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 4.5591 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 4.5799 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 5.9066 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 23 2 0 0 0 0
7 18 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-amine
4.2 InChl
InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)
4.3 InChlKey
OVLIDRAJVMUEMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=C1)C2=NC(=CC(=N2)N3CCOCC3)NC4CCC(CC4)(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
