3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-5.8988 4.5030 -0.4479 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 5.8762 0.4647 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 4.8463 1.7094 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 2.3255 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -3.2056 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -6.5173 -1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 -6.0600 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 -3.8969 0.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0381 -0.5127 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6369 -0.0855 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9262 0.6997 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2037 -1.5658 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 -1.1624 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 2.3099 -0.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6511 1.1292 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0156 0.7132 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 3.4372 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 -0.6207 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3794 0.8491 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 -0.2213 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 1.2484 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 2.2245 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 0.4353 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 0.9305 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 1.9318 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 3.5734 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 2.6257 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 0.8366 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 2.9961 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 -0.7431 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 0.4641 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 0.1238 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1254 4.7065 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 -0.8092 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 -1.1494 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 -1.6160 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 -2.9439 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 -5.2637 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 -6.1777 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -6.2347 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5160 1.1936 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9940 1.4514 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 0.3827 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6703 -2.4958 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8359 -1.1789 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2585 -1.8290 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7551 -0.4596 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7133 -1.5028 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1124 -2.0290 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 2.5202 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7554 3.2995 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 4.3804 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -1.3495 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1802 1.2819 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -0.6477 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 1.9780 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 2.6458 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 3.7534 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 3.4926 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 0.3039 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 3.8167 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 3.4445 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 2.3521 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.1638 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -1.5439 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -0.4570 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 1.0726 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 0.4760 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -1.1567 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 -1.7312 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -3.6634 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -5.5906 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 -5.2914 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 -5.8184 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -7.1977 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6766 -6.5589 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 37 2 0 0 0 0
6 40 1 0 0 0 0
6 76 1 0 0 0 0
7 40 2 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
8 71 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
9 13 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 26 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 28 2 0 0 0 0
23 30 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 33 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
31 67 1 0 0 0 0
32 35 2 0 0 0 0
32 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1
4.3 InChlKey
FASLTMSUPQDLIB-MHZLTWQESA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)OC(CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=O)O
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)O[C@@H](CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=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
