3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
4.0636 1.6306 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8507 0.8364 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 0.7311 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -2.2687 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -0.0715 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 -0.4332 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -4.4138 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 1.8853 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -0.8879 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 -3.1838 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 -1.3274 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 -0.7571 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -2.6592 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -2.9808 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 1.3155 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 0.1793 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 -1.1556 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 -4.2945 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 2.0250 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 0.7171 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 0.3187 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 -0.6176 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 1.3613 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 3.4083 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 4.0310 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 3.2318 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 3.0042 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7048 0.3757 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -3.3392 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -0.4889 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 -2.5241 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 0.4943 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 -1.8797 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 -5.1599 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 -0.9724 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 0.6169 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 2.0875 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 4.0141 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 5.1078 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 3.6684 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 3.6064 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 3.1874 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 3.3015 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6642 0.8903 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9070 -0.6973 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 0.6485 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 0.3048 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 23 1 0 0 0 0
3 47 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 26 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridin-3-yl]methanol
4.2 InChl
InChI=1S/C20H19N5O3/c1-27-16-6-5-13(10-17(16)28-2)15-11-18-21-8-9-25(18)20(23-15)24-19-14(12-26)4-3-7-22-19/h3-11,26H,12H2,1-2H3,(H,22,23,24)
4.3 InChlKey
XHFIIWGBSMFZQC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)CO)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
