3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
9.8836 -0.1568 1.2990 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -1.3369 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 1.1536 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.4178 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 1.9519 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9637 0.6580 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4862 -0.1229 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 0.2942 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0893 -0.2486 0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 -0.7550 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -1.5043 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 -1.0677 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 -1.7636 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 0.2362 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 -0.1723 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 -2.6368 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 -0.0841 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 1.0881 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -2.8960 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -3.3326 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1384 0.3265 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 0.2092 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 1.5866 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 1.8874 -2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 0.1391 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4901 0.9173 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9101 -0.6120 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8376 0.8040 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2576 -0.7253 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2213 -0.0174 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7265 3.7623 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -1.4351 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -0.2926 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -0.1905 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -0.3677 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 0.6756 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -2.9952 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 0.5039 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1464 -1.1410 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -3.4422 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 -4.2154 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 2.9054 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 1.9458 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 1.4503 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2316 1.5673 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 -1.1731 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5780 1.3615 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5422 -1.3688 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 4.2547 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 3.7685 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4743 4.3035 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7352 0.7941 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 52 1 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 25 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
4.2 InChl
InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)
4.3 InChlKey
UJIBXDMNCMEJAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(O1)C2=CC=C(C=C2)Cl)COC3=CC=CC(=C3)CN(CC(=O)O)C(=O)OC
4.5 lsomeric SMILES
-
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
