3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
3.8421 -2.8692 -0.0845 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 -0.7987 -2.2282 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9418 -1.5638 2.3665 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 0.9800 2.5904 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 1.7427 -1.9906 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 2.6370 0.4149 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 -3.8567 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 -3.2561 -1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 -3.6650 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 -1.5277 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 -3.5171 2.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3684 -1.8285 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 -1.8537 -0.9933 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 -2.6769 0.2881 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1896 4.5057 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 4.5277 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 5.4510 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 5.9491 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 6.8686 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 6.8860 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 3.0966 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 2.5378 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 2.3609 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 0.5076 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 1.2433 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5853 1.0664 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -0.8769 -2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -2.7209 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 -2.0188 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -2.1613 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 -1.6933 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 -2.5016 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -2.1375 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 -1.2166 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 -1.8507 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 -2.6587 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0529 -2.3336 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 -0.3710 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -0.7603 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4282 0.5416 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 0.9309 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3709 -2.5051 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 1.3871 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 4.8966 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 4.1030 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 3.9029 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 5.4765 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 5.0902 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 5.9377 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 6.3286 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 7.3011 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 7.5004 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 6.5874 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 7.9065 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 3.0986 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 2.7749 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 0.8289 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 0.5193 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 -0.8887 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -1.1722 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 -2.5040 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -1.0745 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -1.3586 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 -2.7299 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 -1.0450 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -2.4477 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -2.5359 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 -3.0176 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 -1.7283 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2932 -3.6253 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 14 1 0 0 0 0
1 34 1 0 0 0 0
2 38 1 0 0 0 0
3 39 1 0 0 0 0
4 40 1 0 0 0 0
5 41 1 0 0 0 0
6 43 1 0 0 0 0
7 28 2 0 0 0 0
10 35 1 0 0 0 0
10 69 1 0 0 0 0
11 42 1 0 0 0 0
11 70 1 0 0 0 0
12 42 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
23 26 2 0 0 0 0
23 56 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 35 1 0 0 0 0
31 63 1 0 0 0 0
32 36 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
37 42 1 0 0 0 0
38 41 1 0 0 0 0
39 40 2 0 0 0 0
40 43 1 0 0 0 0
41 43 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C29H27F5N2O6S/c1-35(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)15-22(38)36(19-11-12-20(29(39)40)21(37)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,37H,2-6,14-15H2,1H3,(H,39,40)
4.3 InChlKey
WNVSFFVDMUSXSX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C(=O)O)O)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F
4.5 lsomeric SMILES
-
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
