3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
5.3659 2.9565 0.3475 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3672 2.9556 -0.3488 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 1.8389 1.3684 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0601 2.6435 2.8187 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6012 0.7912 1.7669 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4774 1.8365 -1.3681 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 2.6407 -2.8195 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6025 0.7892 -1.7667 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 3.0168 0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1389 4.1736 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 3.0160 -0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 4.1724 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 1.9418 -1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 1.9416 1.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 -2.6883 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -2.6870 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 -2.6889 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 -2.6878 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 -1.4350 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -1.4341 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 -4.0277 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9441 -2.6881 -3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -2.6857 3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 -4.0268 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -2.6893 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 -2.6889 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -2.6878 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -2.6872 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -0.1542 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -0.1530 1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -1.5989 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 -1.5987 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 0.9627 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 0.9635 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 -0.4821 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3419 -0.4822 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8236 0.7987 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 0.7989 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 2.0178 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 2.0158 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -4.1210 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -4.8895 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4605 -4.1369 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 -2.6758 -3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -3.5854 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -1.8140 -3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 -1.8112 3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 -3.5826 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8595 -2.6734 3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -4.8883 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -4.1368 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -4.1199 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -2.6895 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 -2.6851 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.6831 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 -2.6858 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 -0.0044 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 -0.0027 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 -2.5679 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9823 -2.5679 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 1.9534 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0740 1.9546 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 -0.6207 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3796 -0.6214 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6502 1.7729 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6504 1.7725 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 11 2 0 0 0 0
2 12 2 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
5 39 1 0 0 0 0
6 40 1 0 0 0 0
7 40 1 0 0 0 0
8 40 1 0 0 0 0
13 37 1 0 0 0 0
13 65 1 0 0 0 0
14 38 1 0 0 0 0
14 66 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 26 2 0 0 0 0
18 28 1 0 0 0 0
19 29 2 0 0 0 0
19 31 1 0 0 0 0
20 30 2 0 0 0 0
20 32 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
31 35 2 0 0 0 0
31 59 1 0 0 0 0
32 36 2 0 0 0 0
32 60 1 0 0 0 0
33 37 2 0 0 0 0
33 61 1 0 0 0 0
34 38 2 0 0 0 0
34 62 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1,1-trifluoro-N-[4-[2-[4-[2-[4-(trifluoromethylsulfonylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C26H26F6N2O4S2/c1-23(2,19-9-13-21(14-10-19)33-39(35,36)25(27,28)29)17-5-7-18(8-6-17)24(3,4)20-11-15-22(16-12-20)34-40(37,38)26(30,31)32/h5-16,33-34H,1-4H3
4.3 InChlKey
JWNAVYMNAQDLHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)NS(=O)(=O)C(F)(F)F)C3=CC=C(C=C3)NS(=O)(=O)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
