3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
7.2527 0.6522 -1.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7923 -1.4216 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -3.7827 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 1.7634 0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 0.2512 1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -0.4132 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 -3.9827 -0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 -0.0052 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0647 -0.0948 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 1.2473 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9585 -0.3725 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2200 -0.3485 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 -1.6251 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 0.5360 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -1.9689 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 0.1919 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -1.0605 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -1.4169 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -2.2986 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 -0.8789 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -2.6425 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 -1.2227 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 -2.1046 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -2.4598 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4119 -1.7677 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3895 -2.7652 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 2.8050 1.2050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5391 3.3756 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8535 -2.6064 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 0.5052 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 3.8676 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 3.4054 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 3.8733 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 3.9330 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 4.4010 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 4.4307 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4872 -0.3889 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1049 -0.3964 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6042 1.8396 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 1.8365 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 -2.3470 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 1.5163 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 -2.9665 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 0.9430 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 0.4179 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -2.7178 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -0.2125 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 -3.3242 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -0.8004 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0560 2.3998 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4882 -0.0589 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3685 -3.5714 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 -2.0157 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 -2.0920 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1064 4.3013 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 4.6784 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 3.4222 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 3.0358 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 3.8567 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 3.9587 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 4.7884 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 4.8418 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 30 2 0 0 0 0
6 25 1 0 0 0 0
6 30 1 0 0 0 0
6 51 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
4.2 InChl
InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1
4.3 InChlKey
GQBRZBHEPUQRPL-LJQANCHMSA-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)C5(CC5)C(=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)C5(CC5)C(=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
