3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.9291 0.5435 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 0.1123 -0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 2.6120 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 2.7222 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.9752 -1.3007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 0.7932 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 0.0290 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 0.5609 0.6166 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4745 -1.5049 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 0.5533 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 2.0818 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 -2.3003 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 1.4490 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 -2.0988 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 0.1336 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 0.0743 2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 -3.6896 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 1.9252 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -3.4882 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 0.6099 -2.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -4.2835 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 1.5056 -2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -0.0286 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 4.0404 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -1.0879 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1143 0.6264 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7927 -0.3068 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -2.1259 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 1.5170 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 0.2151 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 -1.9170 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 1.8016 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 -1.4964 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -0.5859 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 0.2301 3.8277 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3296 0.6673 3.1932 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -0.9905 2.9785 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4477 -4.3095 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 2.6231 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -3.9506 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 0.2778 -3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 -5.3651 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 1.8753 -3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 4.3284 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 4.4669 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 4.4179 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -0.4191 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 -1.6624 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 -2.6617 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 -2.8589 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4072 0.9228 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 2.2013 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5972 2.1192 0.7360 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 11 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 23 1 0 0 0 0
5 25 2 0 0 0 0
6 23 2 0 0 0 0
6 26 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 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 19 2 0 0 0 0
14 33 1 0 0 0 0
15 20 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 29 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
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
M ISO 3 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-3-(trideuteriomethoxy)propanoate
4.2 InChl
InChI=1S/C23H24N2O4/c1-16-15-17(2)25-22(24-16)29-20(21(26)27-3)23(28-4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,20H,1-4H3/i4D3
4.3 InChlKey
RCOLWOXJIUGEGI-GKOSEXJESA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)OC(C(=O)OC)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)OC)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
