3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.8991 0.0189 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 -0.6704 1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -1.6093 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 1.9306 1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 2.5817 -1.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 3.0829 -1.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 0.6934 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.4851 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 1.1233 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 0.9395 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 -0.9411 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -0.3266 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 -1.2687 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 0.1654 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -0.8547 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3829 -1.1008 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 -1.5423 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7265 -2.2342 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 1.9688 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 -2.5077 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -2.8536 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 0.0514 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 3.3258 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 1.1769 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -2.6344 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 -0.5208 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 0.3565 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -1.8734 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 -1.2907 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -2.5200 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 1.7864 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -2.9907 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -3.6067 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 0.4708 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3819 -0.6306 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 4.2143 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 2.4230 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 1.7455 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 0.7837 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 1.8577 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 -3.1344 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 -2.2178 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 -3.3944 -0.0968 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 13 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 8 2 0 0 0 0
5 23 1 0 0 0 0
6 19 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 19 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(2-ethoxyphenoxy)pyrimidin-4-yl]-5-methoxyphenol
4.2 InChl
InChI=1S/C19H18N2O4/c1-3-24-16-6-4-5-7-17(16)25-18-11-20-12-21-19(18)14-9-8-13(23-2)10-15(14)22/h4-12,22H,3H2,1-2H3
4.3 InChlKey
UXWMATYTJKRVJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1OC2=CN=CN=C2C3=C(C=C(C=C3)OC)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
