3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.9357 1.1537 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 0.0530 1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 2.7031 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -1.0749 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -0.5833 0.7781 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 1.3043 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2250 -0.7897 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 0.2491 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 0.8380 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 -0.1114 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.2243 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -0.3639 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 1.5794 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -0.3247 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 -0.1675 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 0.8824 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 -1.4437 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 -1.2726 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5577 -1.1153 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 -1.6680 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 0.4943 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2569 -1.7277 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 1.1611 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -1.3827 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 0.2602 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 1.9340 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -2.2610 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -1.7079 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 -1.4213 -3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -2.4057 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 1.2308 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 -2.7516 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 3.0873 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 2.0603 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 0.9383 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 1.3437 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
17 22 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-5-(2-methoxyphenoxy)-2-pyridin-4-yl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C16H13N3O4/c1-22-11-4-2-3-5-12(11)23-13-15(20)18-14(19-16(13)21)10-6-8-17-9-7-10/h2-9H,1H3,(H2,18,19,20,21)
4.3 InChlKey
AFVWOEIXJJCKJT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1OC2=C(N=C(NC2=O)C3=CC=NC=C3)O
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
