3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.1943 -2.4777 -2.2896 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2841 -1.2232 -0.5480 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 -2.6528 0.3813 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 -2.4034 -1.7789 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 3.8986 -1.0860 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 3.6433 1.0735 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 3.2962 -0.0552 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 2.6825 -0.3320 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.3301 0.5159 -0.9536 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 -2.0650 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -1.4144 -0.9541 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -0.3882 -0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 0.2389 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 -0.5468 -0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1456 -0.6476 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -0.9051 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -0.0283 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 -1.3765 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 0.4629 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 -1.8514 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 -0.6582 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 1.6637 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 1.3097 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6101 -1.0122 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 0.6798 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 0.3121 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 0.3695 3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 -1.9449 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0097 -1.7107 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 3.0943 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 -0.8344 4.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8749 1.5512 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9776 -0.8581 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2585 1.6201 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3612 -0.7893 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0016 0.4498 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 0.4719 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 -2.1175 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 1.4068 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 -2.7405 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 0.3562 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 2.0798 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 -2.0674 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3746 0.9556 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 1.1386 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 1.2340 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -2.8834 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 -0.9074 5.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 -1.8535 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7571 2.5847 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9416 -1.6996 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
7 30 1 0 0 0 0
8 32 1 0 0 0 0
9 36 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
19 27 1 0 0 0 0
19 39 1 0 0 0 0
20 28 2 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
22 30 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
31 48 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 49 1 0 0 0 0
34 36 2 0 0 0 0
34 50 1 0 0 0 0
35 36 1 0 0 0 0
35 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-(2,4-difluorophenyl)-2-phenylacetamide
4.2 InChl
InChI=1S/C23H15F8N3OS/c24-15-6-7-18(17(25)11-15)33-20(35)19(12-4-2-1-3-5-12)34-21(36)32-16-9-13(22(26,27)28)8-14(10-16)23(29,30)31/h1-11,19H,(H,33,35)(H2,32,34,36)/t19-/m1/s1
4.3 InChlKey
BDBWQANRZRCMMD-LJQANCHMSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C(=O)NC2=C(C=C(C=C2)F)F)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@H](C(=O)NC2=C(C=C(C=C2)F)F)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
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
