3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.2101 0.8590 -1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 0.2205 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 2.8240 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 2.9339 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3845 -2.0739 1.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5492 1.5859 -1.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -0.9402 1.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 0.9203 -0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 0.2316 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 0.7466 -0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4055 0.6734 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -1.2745 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3804 1.6276 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -2.0615 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 0.0921 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 -1.7575 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 2.2696 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5196 0.4723 -2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0816 2.0279 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 -3.4258 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 0.4924 2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -3.1219 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 1.4603 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 -3.9559 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 0.0606 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -1.0689 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 0.7345 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 -0.2530 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -2.8835 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 2.5842 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 0.4408 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 2.0956 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -1.7158 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 -0.6798 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -1.1203 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8291 -0.3727 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 1.3338 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 0.2150 -3.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.7825 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 -4.0749 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 0.0465 3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 -3.5345 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3303 1.7712 3.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -5.0178 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 3.8015 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 -0.3795 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -3.6323 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -3.4119 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -2.2861 3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 2.1309 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 3.1775 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 3.2576 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 26 2 0 0 0 0
8 25 2 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 21 2 0 0 0 0
15 34 1 0 0 0 0
16 22 2 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
4.2 InChl
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
4.3 InChlKey
FEJVSJIALLTFRP-LJQANCHMSA-N
4.4 Canonical SMILES
COC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC
4.5 lsomeric SMILES
COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC
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
