3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-1.9774 2.7207 -1.5226 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 0.8501 1.2128 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 -2.3717 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 1.3286 -0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 0.6908 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0840 -1.9704 -0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -3.7804 -1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 0.4803 -2.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -0.6527 -0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -2.8301 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -1.9831 -0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3406 -2.2265 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -1.1180 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -0.5400 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -2.5575 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -1.3523 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -1.9996 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 -0.7944 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -1.1888 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.6698 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 0.5762 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 -0.6315 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 1.2271 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0688 -2.6722 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4487 1.1712 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5389 0.4838 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 1.7796 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5317 1.2312 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 2.8370 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 1.8855 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -3.5645 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 2.2742 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 4.0538 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 3.1024 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2982 0.6848 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 4.1865 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 -3.8432 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 -2.9709 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 -1.9089 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -3.2403 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 -1.0951 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -2.2590 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -0.1102 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -0.5695 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 -1.1437 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 2.1675 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3866 2.2661 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 0.9059 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 -2.4540 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0411 0.9513 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4837 2.3240 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -3.4053 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 -4.3074 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 -3.9487 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 2.6983 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 1.8024 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 3.0875 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 4.8976 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 3.2053 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3170 1.0815 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3455 -0.4084 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7956 0.9456 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 5.1339 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 19 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 32 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 24 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 35 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
4.2 InChl
InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1
4.3 InChlKey
YLFZHHDVRSYTKT-NRFANRHFSA-N
4.4 Canonical SMILES
CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OC
4.5 lsomeric SMILES
CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3F)F)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
