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
-1.9111 -0.2613 1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 -0.3941 -0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 -2.1384 2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -2.9478 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.7710 0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 0.5193 -1.4787 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 -0.0290 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1181 -0.5419 0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1493 -0.8389 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 1.4870 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 -0.6865 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 2.0630 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 -1.7257 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 2.2846 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -1.9957 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 0.4700 2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 -1.4208 -2.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 3.4367 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -2.4600 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 3.6583 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -2.3076 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 4.2344 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 -0.2071 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 -0.5686 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.6819 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 0.1562 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 -1.1769 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 1.4802 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 0.0480 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 0.0120 -2.0994 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6737 1.4589 0.7212 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -1.8760 1.0781 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6012 1.9101 0.1502 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7957 0.3822 3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 1.5459 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 0.0505 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -1.2986 -3.7473 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9348 3.8853 0.3872 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6340 -3.1514 -0.5896 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3041 4.2813 -0.1932 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1480 -2.8787 -3.0068 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9520 5.3041 -0.0718 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4213 -3.0809 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 0.3026 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 -0.3996 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 -1.7176 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 -1.8866 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3851 0.8716 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 1.8289 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 2.3588 -2.0790 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 8 30 2 31 2 32 2 33 2 37 2 38 2 39 2 40 2
M ISO 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-bis(2,3,4,5,6-pentadeuteriophenyl)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)/t19-/m1/s1/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
4.3 InChlKey
OUJTZYPIHDYQMC-KYBYSFRQSA-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]C1=C(C(=C(C(=C1[2H])[2H])C(C2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])([C@@H](C(=O)O)OC3=NC(=CC(=N3)C)C)OC)[2H])[2H]
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
