3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-5.0581 0.1313 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 -3.3361 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8306 0.5217 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 0.3691 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -1.7362 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -3.5892 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.2958 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -1.4311 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 -0.9957 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 0.8060 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -0.1868 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 1.2042 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 -2.8507 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -0.7980 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 0.5315 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 0.7473 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 2.4956 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -0.6906 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 0.6389 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -3.0094 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 0.0278 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 1.5818 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 3.3302 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9922 2.8733 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6229 1.3144 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9404 1.6108 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0781 0.7360 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 1.8562 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -1.3579 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 1.0065 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 -4.6008 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -0.2174 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 2.8803 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 -1.1678 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 1.1827 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 -3.7532 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9816 1.2326 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 4.3344 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8608 3.5239 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 2.1857 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 1.1401 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3770 2.5301 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7758 1.7307 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9404 0.8259 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5651 1.6332 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7210 -0.1256 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 20 2 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C21H19N3O3/c1-26-11-12-27-17-9-7-15(8-10-17)18-13-24(16-5-3-2-4-6-16)20-19(18)21(25)23-14-22-20/h2-10,13-14H,11-12H2,1H3,(H,22,23,25)
4.3 InChlKey
FUSHFOGORKZNNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=CC=C(C=C1)C2=CN(C3=C2C(=O)NC=N3)C4=CC=CC=C4
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
