3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
3.8342 3.4630 -0.7254 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 0.4526 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 -2.2591 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 0.8031 0.8620 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 0.0877 -1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 -2.0581 -0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -0.0829 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 0.4654 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 0.6607 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 2.0850 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 2.0272 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 -1.4630 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 0.1003 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 0.1032 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 -1.2573 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 1.2700 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -1.0608 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 1.2729 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -1.0578 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 0.1090 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 -3.6613 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -0.4990 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 1.2383 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 2.9299 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 0.8138 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 -0.8931 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 -1.7650 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 2.1828 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -1.9745 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 2.1817 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 -1.9640 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3214 0.1113 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 -4.0302 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -4.1538 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 -3.9164 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 15 2 0 0 0 0
6 12 2 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 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
4. 国际命名与标识
4.1 IUPAC Name
7-bromo-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
4.2 InChl
InChI=1S/C15H14BrN3O2/c1-20-15-14-13(17-9-18-15)12(16)7-19(14)10-21-8-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3
4.3 InChlKey
REUIHHUGJSYWNC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=NC2=C1N(C=C2Br)COCC3=CC=CC=C3
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
