3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
5.0281 1.1594 -1.0616 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 -0.1849 2.1863 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 -1.5948 0.5579 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 -1.0819 1.8610 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7365 4.1205 -0.0539 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -3.6767 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -1.6252 -1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.7356 -1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 1.9997 -1.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -1.3195 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -1.1762 -0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 1.9545 0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -0.0530 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -2.2335 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -0.3186 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 -2.4546 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 -1.3715 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 -0.8842 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.2303 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -0.2684 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -2.5508 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 0.4204 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 -1.4476 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0649 -2.5887 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3348 1.4256 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 2.3642 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 0.5915 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 1.4992 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 2.1012 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3781 3.5837 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 1.8415 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 -0.5468 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 2.7490 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -3.8591 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 2.9202 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 0.4885 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 0.5827 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 -1.7809 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -3.2081 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -0.8492 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0125 0.6302 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 -3.0499 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 -3.0074 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2173 0.6908 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8743 -1.5022 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 -3.5040 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4373 0.3445 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 1.5607 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 1.5417 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 2.6310 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 1.3782 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4411 1.7253 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5791 3.1845 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9675 1.9244 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 3.9621 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 4.3867 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 3.3745 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1966 1.9995 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 3.5892 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.9383 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -3.0340 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 -4.7897 1.8849 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 12 1 0 0 0 0
1 20 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 35 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
31 58 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-3-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C23H27F4N3O4S/c1-4-30(5-2)35(32,33)17-7-9-21(34-3)20(15-17)28-10-12-29(13-11-28)22(31)18-8-6-16(24)14-19(18)23(25,26)27/h6-9,14-15H,4-5,10-13H2,1-3H3
4.3 InChlKey
GTDJOGZANHPKMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)N2CCN(CC2)C(=O)C3=C(C=C(C=C3)F)C(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
