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
-1.9268 0.2799 -1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.3854 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 2.1633 -2.4903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1780 2.9491 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 0.7729 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -0.5400 1.4671 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 0.0333 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 0.5468 -0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1537 0.8317 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 -1.4852 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 0.6393 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -2.0131 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 1.6971 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 -2.2379 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1994 2.0057 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2225 -0.4405 -2.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 1.3626 2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -3.3886 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 2.4204 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -3.6135 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 2.2532 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 -4.1889 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 0.1987 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 0.5694 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -0.7032 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 -0.1671 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 1.1868 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.5176 2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6716 -0.0311 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -0.0650 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 -1.4035 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 1.8584 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5990 -1.8681 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 -1.5192 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 -0.0215 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -0.3372 -3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 1.2282 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -3.8368 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 3.1148 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -4.2386 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 2.8156 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -5.2602 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 3.1087 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -0.3153 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 0.4136 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 1.7387 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 1.8883 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -0.9194 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 -1.8707 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -2.3939 2.0323 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic 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
4.3 InChlKey
OUJTZYPIHDYQMC-LJQANCHMSA-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
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)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
