3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-6.9738 1.2402 2.1835 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5963 2.4038 0.4555 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 3.0317 1.6353 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -3.0994 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 1.1523 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 5.2973 -1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 5.0935 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -0.1106 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 0.0632 -1.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 2.3875 0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -3.2315 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1459 -4.6017 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -2.0605 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -4.8667 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 -2.3616 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8319 -0.8583 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -0.4706 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -1.9976 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.2222 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -2.7491 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 -1.1295 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 -1.9109 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -6.2421 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 0.1011 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 -0.0487 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 -0.8301 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 0.7443 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -2.4423 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4279 0.5025 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 1.1206 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 1.2286 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 0.8161 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4825 1.9204 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4185 3.5969 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 4.5387 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 4.9944 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -3.2181 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 -4.7075 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -5.3787 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 -4.1145 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 -4.7975 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 -0.9304 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -3.6476 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -1.2363 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 -2.6193 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -6.3322 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 -6.4137 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 -7.0302 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 0.6345 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 -0.7277 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 0.5464 -3.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 1.6029 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 1.0478 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -1.8510 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 -2.3886 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -3.4915 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 0.4740 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6014 1.1099 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 2.4332 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 4.0762 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4797 3.3317 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 4.0283 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8087 5.4309 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 5.5964 -1.6149 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 11 1 0 0 0 0
4 15 1 0 0 0 0
5 31 2 0 0 0 0
6 36 1 0 0 0 0
6 64 1 0 0 0 0
7 36 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 32 2 0 0 0 0
10 31 1 0 0 0 0
10 34 1 0 0 0 0
10 59 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
32 58 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1
4.3 InChlKey
IBDYYOQKQCCSDP-QFIPXVFZSA-N
4.4 Canonical SMILES
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CC(=C(C(=C2)C)N3C=C(C=N3)C(F)(F)F)C
4.5 lsomeric SMILES
CCC[C@@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CC(=C(C(=C2)C)N3C=C(C=N3)C(F)(F)F)C
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
