3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
3.4127 3.5336 0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 1.0708 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 0.6607 2.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0539 0.6801 0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 2.8137 -0.4007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 0.3075 0.5246 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 2.8091 -1.5977 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 -0.2686 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1468 -0.3404 1.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4788 -1.2564 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -0.1946 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -1.1156 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -1.2037 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0851 1.5273 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 1.1659 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 3.2341 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 2.4468 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 -1.0859 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 2.9721 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 -1.8231 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2853 -1.7458 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 -3.2074 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 -3.1301 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 -3.8610 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -3.9891 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 -0.5475 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 -1.3274 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -2.2773 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 -1.1521 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 0.8195 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1964 -0.3464 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 -1.9018 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -0.1576 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6611 -1.0328 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 -2.2173 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1039 1.6990 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 0.6041 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 1.5959 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 4.2574 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 0.7738 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 -1.3243 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -1.1893 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 -3.6390 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -4.9388 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 -5.0277 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 -3.5640 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 -3.9866 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 2.3464 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3991 3.1510 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 15 2 0 0 0 0
5 14 2 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
4.3 InChlKey
NZNTWOVDIXCHHS-LSDHHAIUSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)NC2=NC(=NC=C2C(=O)N)NC3CCCCC3N
4.5 lsomeric SMILES
CC1=CC(=CC=C1)NC2=NC(=NC=C2C(=O)N)N[C@@H]3CCCC[C@@H]3N
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
