3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 0 0 0 0 0 0999 V2000
7.0732 -0.4758 -0.0837 I 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 3.1967 -1.1972 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 0.0932 1.9216 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0347 -0.7775 0.3623 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -1.3917 -1.2107 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 -2.3026 0.7689 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4094 1.5995 0.1918 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3566 2.2951 0.4498 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9459 1.2987 -1.3920 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 1.9353 -1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 3.4283 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 0.0069 2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -1.5300 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6508 1.1271 0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 -1.5536 -0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 2.4436 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 3.4845 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 2.8277 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3831 2.3956 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 4.4962 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 0.0118 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -1.2560 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 -0.0659 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 -0.4557 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 -2.0688 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 -1.0818 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 -1.1849 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -0.7174 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 -0.5588 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 -1.1414 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 1.2959 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 -1.6398 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -0.9233 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -1.7034 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -3.2655 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -1.3564 -2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 -2.8364 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3395 -3.6492 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 3.5027 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 4.4872 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 2.1879 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7589 3.8525 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6504 2.7861 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 3.4069 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 1.8819 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 1.8699 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 1.0266 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 4.3933 -3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7129 5.4587 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 4.3939 -3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -0.6318 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7598 -0.3577 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -0.9782 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 -1.7199 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 -3.9142 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 -1.2359 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 -2.3856 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 -0.6605 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 -3.1581 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 -4.5816 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 10 2 0 0 0 0
2 11 2 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
8 31 1 0 0 0 0
9 31 1 0 0 0 0
12 21 2 0 0 0 0
13 34 2 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 47 1 0 0 0 0
15 27 1 0 0 0 0
15 34 1 0 0 0 0
15 54 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 36 1 0 0 0 0
27 33 1 0 0 0 0
28 51 1 0 0 0 0
29 33 2 0 0 0 0
29 52 1 0 0 0 0
32 37 2 0 0 0 0
33 53 1 0 0 0 0
35 38 2 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 38 1 0 0 0 0
37 59 1 0 0 0 0
38 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
4.2 InChl
InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
4.3 InChlKey
ZGNITFSDLCMLGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C
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
