3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
3.8555 -2.9406 -0.0640 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 -1.6845 2.4327 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -0.8475 -2.1763 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1147 1.6709 -1.8817 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 0.8366 2.7137 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0044 2.5188 0.5614 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 -3.8505 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 -3.3136 -1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 -3.7602 0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6388 -3.2571 1.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6658 -1.7117 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 -1.8205 -1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -2.7211 0.2642 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.3695 -1.5540 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 4.5519 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 5.4746 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 4.5701 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 6.8940 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 5.9932 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 6.9079 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 3.1414 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4522 2.6070 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 2.3798 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 0.5495 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 1.3112 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 1.0839 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 -0.8348 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 -2.7122 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -1.9673 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 -2.1766 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 -2.4624 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 -1.6135 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 -2.1911 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -1.3016 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -2.6036 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8597 -1.7547 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 -2.2496 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 -0.8692 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 -0.4434 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 0.8472 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 0.4215 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 -2.3978 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 1.2795 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 4.9651 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 5.0911 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 5.5041 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 4.1239 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 3.9625 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 7.3480 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 7.5086 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 5.9778 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 6.3954 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 6.5867 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 7.9313 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 3.1882 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 2.7746 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 0.9161 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 0.5167 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 -1.1084 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -0.8613 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -1.0910 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -2.5141 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 -2.7150 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.2739 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 -2.6115 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 -2.4852 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 -1.0998 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 -2.9801 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 -1.5014 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2599 -0.8535 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6875 -0.9792 1.6466 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 13 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 42 2 0 0 0 0
11 14 1 0 0 0 0
11 71 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 33 1 0 0 0 0
14 42 1 0 0 0 0
14 70 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
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 69 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]-N-hydroxybenzamide
4.2 InChl
InChI=1S/C29H28F5N3O5S/c1-36(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)16-22(38)37(21-13-11-20(12-14-21)29(39)35-40)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18,40H,2-6,15-16H2,1H3,(H,35,39)
4.3 InChlKey
QPSUYVALAOXFGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC=C(C=C3)C(=O)NO)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
