3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-5.8347 -0.5467 -0.1303 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 1.0807 1.1359 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 1.2873 -1.0220 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 -0.1420 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -1.3705 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -1.9168 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 0.0283 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 -2.1499 -0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 1.9624 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 2.7460 -1.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 1.0805 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -1.4411 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9158 -0.1295 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 1.8118 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 0.7376 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 -2.1599 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 2.0149 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -3.6156 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -1.3116 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 0.5573 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -0.1918 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 -1.5541 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8517 0.3952 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3262 2.8274 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 0.7953 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 2.1725 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 2.6855 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 1.1448 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0071 0.2330 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 1.6380 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 0.0712 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -2.9242 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -3.9702 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 -3.8956 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -4.1442 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -2.2390 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 2.3237 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 2.5943 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 3.8667 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 2.7558 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 16 2 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 19 1 0 0 0 0
7 20 2 0 0 0 0
8 19 2 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 37 1 0 0 0 0
10 17 3 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
4.2 InChl
InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
4.3 InChlKey
ZPPUMAMZIMPJGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=C1NC2=NC=C(C(=N2)NC)C(F)(F)F)C(C)(C)C#N
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
