3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-3.4625 -2.7360 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 -0.0654 -0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 -0.3285 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 1.5950 0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -0.6324 0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 -0.4381 0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 -0.7755 0.6231 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1065 -0.5875 1.7149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 0.8738 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -0.5297 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 0.6236 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -0.7636 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 -1.3255 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 -0.5479 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 2.1600 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 -0.4805 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 3.1644 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -1.4952 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4900 -0.5043 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 2.8334 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -0.3884 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 4.5729 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7553 -1.3715 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 -0.6475 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 0.8431 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6382 -1.6517 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7268 -1.3970 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 0.2747 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -1.4824 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -2.3493 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 2.3660 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 3.6011 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 0.6274 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 -0.6340 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 -1.0905 -2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 0.2288 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 5.1121 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 5.0909 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 4.6174 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 -0.7625 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 -2.3865 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 -0.7147 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2176 1.3976 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 1.4472 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6323 0.7321 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5521 -1.4635 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9241 -2.0803 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -2.4021 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6693 -1.8643 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 -1.9488 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 -0.1214 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 27 1 0 0 0 0
2 51 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 20 2 0 0 0 0
5 14 1 0 0 0 0
5 24 2 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 36 1 0 0 0 0
8 19 2 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 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
4. 国际命名与标识
4.1 IUPAC Name
1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H24N6O2/c1-12-7-16-17(21-8-12)14(19(27)20-5-6-26)9-25(16)10-15-13(2)18(24(3)4)23-11-22-15/h7-9,11,26H,5-6,10H2,1-4H3,(H,20,27)
4.3 InChlKey
BLNAAWXUNQHVNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CN2CC3=C(C(=NC=N3)N(C)C)C)C(=O)NCCO)N=C1
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
