3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-3.2375 -2.7214 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -0.5035 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7620 -0.0131 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -0.3269 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 1.5944 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 -0.7654 0.6748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 -0.6765 0.8414 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 -0.6598 1.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 0.8722 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 -0.5296 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 0.6250 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -0.7572 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -1.3191 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 2.1533 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 -0.5760 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 3.1556 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -1.4845 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 -0.5133 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 2.8279 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 4.5587 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -0.5598 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -0.3994 -2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 -1.3578 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -0.7130 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4918 -1.3542 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 -0.5566 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 0.2860 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -1.4720 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -2.3399 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 2.3570 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 3.5941 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 0.2358 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 5.1162 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 5.0648 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 4.5921 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 0.6024 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 -0.5752 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -1.1413 -2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8608 -0.7605 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3108 -2.3807 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 -0.7933 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -1.8192 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1044 -1.8938 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8572 -1.5020 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 0.2974 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9921 -0.5017 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4094 -0.0505 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 25 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 13 1 0 0 0 0
5 11 1 0 0 0 0
5 19 2 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 15 1 0 0 0 0
7 24 2 0 0 0 0
8 21 2 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-hydroxyethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
4.3 InChlKey
VDRYGTNDKXIPSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CN2CC3=C(C(=NC=N3)OC)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
