3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
7.7233 -1.0759 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 0.9523 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -0.9151 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 1.3209 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 1.0721 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 0.1731 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 0.2936 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 1.0033 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 1.1529 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 0.1365 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 0.3538 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7172 0.0000 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 -0.0138 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 0.4365 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8998 -0.7388 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9729 -0.7527 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 -1.1151 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3509 -1.3828 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 0.7846 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4671 -0.5726 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -2.8679 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3527 1.7551 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 1.6924 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 1.7583 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -0.4312 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 -0.5212 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 -0.3889 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -0.3449 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.6767 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 1.6436 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.8221 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 1.8161 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -0.4937 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -0.5257 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 1.9618 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2346 0.2865 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3652 0.2620 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3314 -1.0215 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4615 -1.0462 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4481 -1.6905 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -3.1756 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 -3.3612 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0256 -3.2200 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9520 1.6084 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9810 2.7856 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 1.6511 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3831 -0.3656 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 47 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 18 2 0 0 0 0
4 14 2 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-dimethyl-2-(6-phenylhexylamino)pyrimidin-5-ol
4.2 InChl
InChI=1S/C18H25N3O/c1-14-17(22)15(2)21-18(20-14)19-13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,22H,3-4,6,9-10,13H2,1-2H3,(H,19,20,21)
4.3 InChlKey
NRGYTONERIQIBW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NC(=N1)NCCCCCCC2=CC=CC=C2)C)O
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
