3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
3.8086 -2.7644 -0.0834 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -1.4368 2.3931 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 -0.6710 -2.2087 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 1.9018 -1.9391 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6687 1.1384 2.6490 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 2.8123 0.4878 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -3.9093 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 -3.1345 -1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 -3.5428 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 -3.2810 2.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5027 -2.5744 0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.9363 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -2.6399 0.2666 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4933 4.3779 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 5.3681 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 4.3746 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 6.7703 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 5.7808 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 6.7622 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 2.9838 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 2.2833 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 2.4034 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4590 0.4221 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 1.0024 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 1.1227 -2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 -0.9460 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1502 -2.7654 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -2.1573 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 -2.1509 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -1.8702 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -2.6540 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -2.1248 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 -1.0902 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9697 -2.0797 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -2.8635 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -2.5765 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 -0.6258 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3502 -0.2363 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 1.0821 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 0.6926 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 1.5464 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4370 -2.7942 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 4.7412 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 5.0373 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 5.4096 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 3.7163 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 3.9750 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 7.1771 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 7.4352 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 5.7537 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 6.1307 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3814 6.4910 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 7.7701 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 2.7146 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 2.9370 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.4826 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 0.6917 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -1.2581 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -0.9159 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -2.4729 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -1.0636 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.5275 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 -2.8560 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -2.5030 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 -2.4754 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 -1.0313 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 -1.8591 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 -3.2440 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2966 -3.4243 2.7557 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 33 1 0 0 0 0
2 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 0 0 0 0
7 27 2 0 0 0 0
10 42 1 0 0 0 0
10 69 1 0 0 0 0
11 42 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 25 2 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 34 1 0 0 0 0
30 62 1 0 0 0 0
31 35 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
36 42 1 0 0 0 0
37 40 1 0 0 0 0
38 39 2 0 0 0 0
39 41 1 0 0 0 0
40 41 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]benzoic acid
4.2 InChl
InChI=1S/C29H27F5N2O5S/c1-35(42(40,41)28-26(33)24(31)23(30)25(32)27(28)34)16-22(37)36(21-13-11-20(12-14-21)29(38)39)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18H,2-6,15-16H2,1H3,(H,38,39)
4.3 InChlKey
VFPYGNNOSJWBHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC=C(C=C3)C(=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
