3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.3085 -3.6641 0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 1.9209 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 0.3161 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6966 0.3417 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6768 0.4664 -1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -0.2345 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 -3.7802 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -2.0894 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 -1.5672 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9614 -2.3590 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 -1.2966 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 -1.5963 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 2.9162 -1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6927 -2.6746 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -1.2431 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -2.4134 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 -0.9820 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 3.4234 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1355 -2.5324 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3531 -0.7751 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 -2.2593 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -0.0733 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 -1.9987 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 0.1876 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 4.0359 -1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8171 -0.4963 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 0.6326 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 3.4691 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 3.8466 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5831 -2.2848 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 3.9381 2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 4.3158 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 4.3615 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 0.1484 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 2.4807 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -3.3294 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -0.7850 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -2.8665 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 -0.3410 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 -3.2370 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 0.7184 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 0.1749 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5905 -2.7585 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 1.1480 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 3.6358 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 4.8136 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 4.5037 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3671 -1.4305 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0426 0.1675 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 3.1573 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 3.8169 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9332 -1.6761 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 -3.2166 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 -1.7508 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 3.9762 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 4.6454 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 4.7270 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0424 0.7595 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 27 2 0 0 0 0
4 34 1 0 0 0 0
4 58 1 0 0 0 0
5 34 2 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
6 42 1 0 0 0 0
7 19 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 34 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/m1/s1
4.3 InChlKey
LNDDRUPAICPXIN-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)O
4.5 lsomeric SMILES
CC1=NOC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)O
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
