3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.9107 -0.2629 1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -0.3938 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -2.1402 2.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -2.9482 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -0.7713 0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 0.5203 -1.4784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 -0.0297 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 -0.5424 0.7248 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1492 -0.8389 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 1.4865 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -0.6856 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 2.0623 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1426 -1.7253 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 2.2842 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -1.9966 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 0.4678 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 -1.4186 -2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 3.4361 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 -2.4583 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 3.6578 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 -2.3049 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8329 4.2337 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -0.2068 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 -0.5690 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.6830 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 0.1566 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -1.1778 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 1.4819 -2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 0.0470 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 0.0128 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 1.4582 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.8761 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 1.9098 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 0.0479 3.2174 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1142 1.5437 2.7805 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7953 0.3798 3.8651 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -1.2957 -3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 3.8846 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -3.1494 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 4.2808 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -2.8750 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 5.3035 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -3.0829 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 0.3030 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 -1.8877 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -1.7184 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -0.4009 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 2.3597 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 1.8322 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 0.8733 -3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 24 2 0 0 0 0
6 23 2 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 20 2 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-3-(trideuteriomethoxy)propanoic acid
4.2 InChl
InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/i3D3
4.3 InChlKey
OUJTZYPIHDYQMC-HPRDVNIFSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(C(=O)O)OC3=NC(=CC(=N3)C)C
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
